benzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate

C81H122Cl2N8O25 — CID 158400293

IUPACbenzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCNC(C(N)=O)C1.CCOC(=O)c1ccnc(C(N)=O)c1.CCOC(=O)c1ccncc1.COC(=O)C1CCN(C(=O)OC)C(COC2CCCCC2)C1.COC(=O)C1CCNC(COC2CCCCC2)C1.COC(=O)Cl.COC(=O)N1CCC(C(=O)O)CC1COC1CCCCC1.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C16H27NO5.C15H25NO5.C14H25NO3.C9H16N2O3.C9H10N2O3.C8H7ClO2.C8H9NO2.C2H3ClO2/c1-20-15(18)12-8-9-17(16(19)21-2)13(10-12)11-22-14-6-4-3-5-7-14;1-20-15(19)16-8-7-11(14(17)18)9-12(16)10-21-13-5-3-2-4-6-13;1-17-14(16)11-7-8-15-12(9-11)10-18-13-5-3-2-4-6-13;2*1-2-14-9(13)6-3-4-11-7(5-6)8(10)12;9-8(10)11-6-7-4-2-1-3-5-7;1-2-11-8(10)7-3-5-9-6-4-7;1-5-2(3)4/h12-14H,3-11H2,1-2H3;11-13H,2-10H2,1H3,(H,17,18);11-13,15H,2-10H2,1H3;6-7,11H,2-5H2,1H3,(H2,10,12);3-5H,2H2,1H3,(H2,10,12);1-5H,6H2;3-6H,2H2,1H3;1H3
InChIKeyGYAGRBDDGGETFO-UHFFFAOYSA-N
MW1678.80 g/mol
LogP11.07
Rot. Bonds22

About benzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate

benzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate (PubChem CID 158400293) has the molecular formula C81H122Cl2N8O25 and a molecular weight of 1678.80 g/mol. Its IUPAC name is benzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate
PubChem CID158400293
Molecular FormulaC81H122Cl2N8O25
Molecular Weight1678.80 g/mol
Exact Mass1676.79
IUPAC Namebenzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCNC(C(N)=O)C1.CCOC(=O)c1ccnc(C(N)=O)c1.CCOC(=O)c1ccncc1.COC(=O)C1CCN(C(=O)OC)C(COC2CCCCC2)C1.COC(=O)C1CCNC(COC2CCCCC2)C1.COC(=O)Cl.COC(=O)N1CCC(C(=O)O)CC1COC1CCCCC1.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C16H27NO5.C15H25NO5.C14H25NO3.C9H16N2O3.C9H10N2O3.C8H7ClO2.C8H9NO2.C2H3ClO2/c1-20-15(18)12-8-9-17(16(19)21-2)13(10-12)11-22-14-6-4-3-5-7-14;1-20-15(19)16-8-7-11(14(17)18)9-12(16)10-21-13-5-3-2-4-6-13;1-17-14(16)11-7-8-15-12(9-11)10-18-13-5-3-2-4-6-13;2*1-2-14-9(13)6-3-4-11-7(5-6)8(10)12;9-8(10)11-6-7-4-2-1-3-5-7;1-2-11-8(10)7-3-5-9-6-4-7;1-5-2(3)4/h12-14H,3-11H2,1-2H3;11-13H,2-10H2,1H3,(H,17,18);11-13,15H,2-10H2,1H3;6-7,11H,2-5H2,1H3,(H2,10,12);3-5H,2H2,1H3,(H2,10,12);1-5H,6H2;3-6H,2H2,1H3;1H3
InChIKeyGYAGRBDDGGETFO-UHFFFAOYSA-N
XLogP11.07
TPSA444.19 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001678.80
LogP ≤ 511.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze benzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate with MolForge

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Related Compounds

(4R)-4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-(pyridine-3-carbonyl)amino]-5-[(2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-(pyridine-3-carbonyl)amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid
CID 88142021
4-methyl-6-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,7-bis[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 134350051
Bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;ethyl 2-acetylpyridine-4-carboxylate;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid
CID 157274780
benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)octan-2-yl]carbamate;bis(tert-butyl (7S)-7-amino-8-oxo-8-(pyridin-2-ylmethylamino)octanoate);tert-butyl (7S)-8-oxo-7-(phenylmethoxycarbonylamino)-8-(pyridin-2-ylmethylamino)octanoate;6,7-dihydro-5H-quinolin-8-one;(2S)-8-[(2-methylpropan-2-yl)oxy]-8-oxo-2-(phenylmethoxycarbonylamino)octanoic acid
CID 157535060
N-(2-aminoethyl)-4-methylpyridine-2-carboxamide;N-(6-aminohexyl)-4-methylpyridine-2-carboxamide;N-[2-(dimethylamino)ethyl]-4-methylpyridine-2-carboxamide;N,4-dimethylpyridine-2-carboxamide;N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide;4-methyl-N-[2-(methylamino)ethyl]pyridine-2-carboxamide;2-[(4-methylpyridine-2-carbonyl)amino]acetic acid;4-methylpyridine-2-carboxamide;4-methylpyridine-2-carboxylic acid
CID 157625500
Bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid
CID 158617710
benzyl N-[(2S)-6-(methylamino)-1-oxo-1-(pyridin-2-ylmethylamino)hexan-2-yl]carbamate;benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(pyridin-2-ylmethylamino)hexan-2-yl]carbamate;bis(tert-butyl N-[(5S)-5-amino-6-oxo-6-(pyridin-2-ylmethylamino)hexyl]carbamate);6,7-dihydro-5H-quinolin-8-one;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 158823054
4-(2-Aminoethylcarbamoyl)pyridine-2-carboxylic acid;4-methoxycarbonylpyridine-2-carboxylic acid;4-[2-(pyridin-3-ylmethoxycarbonylamino)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 159425328
bis(benzyl 4-acetylpiperidine-1-carboxylate);benzyl carbonochloridate;bis(benzyl 4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate);methanamine;methyl 2-chloroacetate;bis(N-methyl-2-pyridin-1-ium-1-ylacetamide);methyl 2-pyridin-1-ium-1-ylacetate;1-phenylmethoxycarbonylpiperidine-4-carboxylic acid;piperidine-4-carboxylic acid;pyridine-4-carbaldehyde;trichloride
CID 159441479
Benzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 159511953
1-O-benzyl 3-O-methyl (3R,6S)-6-methylpiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,6R)-6-methylpiperidine-1,3-dicarboxylate;methyl 6-methylpiperidine-3-carboxylate;methyl 6-methylpyridine-3-carboxylate;(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3R,6R)-6-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;hydrochloride
CID 160828697
(2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;(2S)-2,3-dimethylbutanoyl fluoride;methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-3-[2,3-dimethylbutanoyl(methyl)amino]-4-methylpentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;methyl (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoate;(2R)-1-methylpiperidine-2-carboxylic acid;terbium
CID 161354534

Frequently Asked Questions

What is the IUPAC name of benzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate?
The IUPAC name of benzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate (CID 158400293) is benzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate.
What is the SMILES notation for benzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate?
The canonical SMILES for benzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate is CCOC(=O)C1CCNC(C(N)=O)C1.CCOC(=O)c1ccnc(C(N)=O)c1.CCOC(=O)c1ccncc1.COC(=O)C1CCN(C(=O)OC)C(COC2CCCCC2)C1.COC(=O)C1CCNC(COC2CCCCC2)C1.COC(=O)Cl.COC(=O)N1CCC(C(=O)O)CC1COC1CCCCC1.O=C(Cl)OCc1ccccc1.
What is the InChIKey of benzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate?
The InChIKey is GYAGRBDDGGETFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5.C15H25NO5.C14H25NO3.C9H16N2O3.C9H10N2O3.C8H7ClO2.C8H9NO2.C2H3ClO2/c1-20-15(18)12-8-9-17(16(19)21-2)13(10-12)11-22-14-6-4-3-5-7-14;1-20-15(19)16-8-7-11(14(17)18)9-12(16)10-21-13-5-3-2-4-6-13;1-17-14(16)11-7-8-15-12(9-11)10-18-13-5-3-2-4-6-13;2*1-2-14-9(13)6-3-4-11-7(5-6)8(10)12;9-8(10)11-6-7-4-2-1-3-5-7;1-2-11-8(10)7-3-5-9-6-4-7;1-5-2(3)4/h12-14H,3-11H2,1-2H3;11-13H,2-10H2,1H3,(H,17,18);11-13,15H,2-10H2,1H3;6-7,11H,2-5H2,1H3,(H2,10,12);3-5H,2H2,1H3,(H2,10,12);1-5H,6H2;3-6H,2H2,1H3;1H3.
What are the key properties of benzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate?
benzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate has a molecular weight of 1678.80 g/mol, XLogP of 11.07, 22 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbonochloridate;2-(cyclohexyloxymethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-(cyclohexyloxymethyl)piperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate;ethyl 2-carbamoylpyridine-4-carboxylate;ethyl pyridine-4-carboxylate;methyl carbonochloridate;methyl 2-(cyclohexyloxymethyl)piperidine-4-carboxylate is sourced from PubChem (CID 158400293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).