benzyl N-(4-formyl-1-methylcyclohexyl)carbamate;bis(tert-butyl 3-(4-amino-4-methylcyclohexyl)propanoate);tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 3-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexylidene]propanoate;methyl 2-chloro-3-(2-chloro-2-oxoacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 2-chloro-3-[3-[1-methyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate

C113H172Cl3N6O26P — CID 164993503

IUPACbenzyl N-(4-formyl-1-methylcyclohexyl)carbamate;bis(tert-butyl 3-(4-amino-4-methylcyclohexyl)propanoate);tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 3-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexylidene]propanoate;methyl 2-chloro-3-(2-chloro-2-oxoacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 2-chloro-3-[3-[1-methyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate
SMILESCC1(N)CCC(CCC(=O)OC(C)(C)C)CC1.CC1(N)CCC(CCC(=O)OC(C)(C)C)CC1.CC1(NC(=O)OCc2ccccc2)CCC(=CCC(=O)OC(C)(C)C)CC1.CC1(NC(=O)OCc2ccccc2)CCC(C=O)CC1.CCOP(=O)(CC(=O)OC(C)(C)C)OCC.COC(=O)c1c(Cl)c(C(=O)C(=O)CC2(C)CCC(CCC(=O)OC(C)(C)C)CC2)n2c1CCC2.COC(=O)c1c(Cl)c(C(=O)C(=O)Cl)n2c1CCC2
InChIInChI=1S/C26H36ClNO6.C22H31NO4.C16H21NO3.2C14H27NO2.C11H9Cl2NO4.C10H21O5P/c1-25(2,3)34-19(30)9-8-16-10-12-26(4,13-11-16)15-18(29)23(31)22-21(27)20(24(32)33-5)17-7-6-14-28(17)22;1-21(2,3)27-19(24)11-10-17-12-14-22(4,15-13-17)23-20(25)26-16-18-8-6-5-7-9-18;1-16(9-7-13(11-18)8-10-16)17-15(19)20-12-14-5-3-2-4-6-14;2*1-13(2,3)17-12(16)6-5-11-7-9-14(4,15)10-8-11;1-18-11(17)6-5-3-2-4-14(5)8(7(6)12)9(15)10(13)16;1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5/h16H,6-15H2,1-5H3;5-10H,11-16H2,1-4H3,(H,23,25);2-6,11,13H,7-10,12H2,1H3,(H,17,19);2*11H,5-10,15H2,1-4H3;2-4H2,1H3;6-8H2,1-5H3/b;17-10-;;;;;
InChIKeyHFAUQKUPKMJBDD-UXIXFKEBSA-N
MW2167.97 g/mol
LogP23.75
Rot. Bonds32

About benzyl N-(4-formyl-1-methylcyclohexyl)carbamate;bis(tert-butyl 3-(4-amino-4-methylcyclohexyl)propanoate);tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 3-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexylidene]propanoate;methyl 2-chloro-3-(2-chloro-2-oxoacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 2-chloro-3-[3-[1-methyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate

benzyl N-(4-formyl-1-methylcyclohexyl)carbamate;bis(tert-butyl 3-(4-amino-4-methylcyclohexyl)propanoate);tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 3-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexylidene]propanoate;methyl 2-chloro-3-(2-chloro-2-oxoacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 2-chloro-3-[3-[1-methyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate (PubChem CID 164993503) has the molecular formula C113H172Cl3N6O26P and a molecular weight of 2167.97 g/mol. Its IUPAC name is benzyl N-(4-formyl-1-methylcyclohexyl)carbamate;bis(tert-butyl 3-(4-amino-4-methylcyclohexyl)propanoate);tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 3-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexylidene]propanoate;methyl 2-chloro-3-(2-chloro-2-oxoacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 2-chloro-3-[3-[1-methyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namebenzyl N-(4-formyl-1-methylcyclohexyl)carbamate;bis(tert-butyl 3-(4-amino-4-methylcyclohexyl)propanoate);tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 3-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexylidene]propanoate;methyl 2-chloro-3-(2-chloro-2-oxoacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 2-chloro-3-[3-[1-methyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate
PubChem CID164993503
Molecular FormulaC113H172Cl3N6O26P
Molecular Weight2167.97 g/mol
Exact Mass2165.11
IUPAC Namebenzyl N-(4-formyl-1-methylcyclohexyl)carbamate;bis(tert-butyl 3-(4-amino-4-methylcyclohexyl)propanoate);tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 3-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexylidene]propanoate;methyl 2-chloro-3-(2-chloro-2-oxoacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 2-chloro-3-[3-[1-methyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate
SMILESCC1(N)CCC(CCC(=O)OC(C)(C)C)CC1.CC1(N)CCC(CCC(=O)OC(C)(C)C)CC1.CC1(NC(=O)OCc2ccccc2)CCC(=CCC(=O)OC(C)(C)C)CC1.CC1(NC(=O)OCc2ccccc2)CCC(C=O)CC1.CCOP(=O)(CC(=O)OC(C)(C)C)OCC.COC(=O)c1c(Cl)c(C(=O)C(=O)CC2(C)CCC(CCC(=O)OC(C)(C)C)CC2)n2c1CCC2.COC(=O)c1c(Cl)c(C(=O)C(=O)Cl)n2c1CCC2
InChIInChI=1S/C26H36ClNO6.C22H31NO4.C16H21NO3.2C14H27NO2.C11H9Cl2NO4.C10H21O5P/c1-25(2,3)34-19(30)9-8-16-10-12-26(4,13-11-16)15-18(29)23(31)22-21(27)20(24(32)33-5)17-7-6-14-28(17)22;1-21(2,3)27-19(24)11-10-17-12-14-22(4,15-13-17)23-20(25)26-16-18-8-6-5-7-9-18;1-16(9-7-13(11-18)8-10-16)17-15(19)20-12-14-5-3-2-4-6-14;2*1-13(2,3)17-12(16)6-5-11-7-9-14(4,15)10-8-11;1-18-11(17)6-5-3-2-4-14(5)8(7(6)12)9(15)10(13)16;1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5/h16H,6-15H2,1-5H3;5-10H,11-16H2,1-4H3,(H,23,25);2-6,11,13H,7-10,12H2,1H3,(H,17,19);2*11H,5-10,15H2,1-4H3;2-4H2,1H3;6-8H2,1-5H3/b;17-10-;;;;;
InChIKeyHFAUQKUPKMJBDD-UXIXFKEBSA-N
XLogP23.75
TPSA443.54 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds32
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002167.97
LogP ≤ 523.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze benzyl N-(4-formyl-1-methylcyclohexyl)carbamate;bis(tert-butyl 3-(4-amino-4-methylcyclohexyl)propanoate);tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 3-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexylidene]propanoate;methyl 2-chloro-3-(2-chloro-2-oxoacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 2-chloro-3-[3-[1-methyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate with MolForge

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Related Compounds

2-chloro-3-[2-[[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid
CID 149286322
1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid
CID 103663689
tert-butyl 3-[1-(phenylmethoxycarbonylamino)cyclopentyl]propanoate
CID 67428133
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-[(1S)-2-hydroxy-1-methylcyclopentyl]carbamate
CID 57287930
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
[(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
CID 122514592
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
ethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-2-yl]acetate
CID 10907124

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-formyl-1-methylcyclohexyl)carbamate;bis(tert-butyl 3-(4-amino-4-methylcyclohexyl)propanoate);tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 3-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexylidene]propanoate;methyl 2-chloro-3-(2-chloro-2-oxoacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 2-chloro-3-[3-[1-methyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The IUPAC name of benzyl N-(4-formyl-1-methylcyclohexyl)carbamate;bis(tert-butyl 3-(4-amino-4-methylcyclohexyl)propanoate);tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 3-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexylidene]propanoate;methyl 2-chloro-3-(2-chloro-2-oxoacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 2-chloro-3-[3-[1-methyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate (CID 164993503) is benzyl N-(4-formyl-1-methylcyclohexyl)carbamate;bis(tert-butyl 3-(4-amino-4-methylcyclohexyl)propanoate);tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 3-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexylidene]propanoate;methyl 2-chloro-3-(2-chloro-2-oxoacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 2-chloro-3-[3-[1-methyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate.
What is the SMILES notation for benzyl N-(4-formyl-1-methylcyclohexyl)carbamate;bis(tert-butyl 3-(4-amino-4-methylcyclohexyl)propanoate);tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 3-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexylidene]propanoate;methyl 2-chloro-3-(2-chloro-2-oxoacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 2-chloro-3-[3-[1-methyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The canonical SMILES for benzyl N-(4-formyl-1-methylcyclohexyl)carbamate;bis(tert-butyl 3-(4-amino-4-methylcyclohexyl)propanoate);tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 3-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexylidene]propanoate;methyl 2-chloro-3-(2-chloro-2-oxoacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 2-chloro-3-[3-[1-methyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate is CC1(N)CCC(CCC(=O)OC(C)(C)C)CC1.CC1(N)CCC(CCC(=O)OC(C)(C)C)CC1.CC1(NC(=O)OCc2ccccc2)CCC(=CCC(=O)OC(C)(C)C)CC1.CC1(NC(=O)OCc2ccccc2)CCC(C=O)CC1.CCOP(=O)(CC(=O)OC(C)(C)C)OCC.COC(=O)c1c(Cl)c(C(=O)C(=O)CC2(C)CCC(CCC(=O)OC(C)(C)C)CC2)n2c1CCC2.COC(=O)c1c(Cl)c(C(=O)C(=O)Cl)n2c1CCC2.
What is the InChIKey of benzyl N-(4-formyl-1-methylcyclohexyl)carbamate;bis(tert-butyl 3-(4-amino-4-methylcyclohexyl)propanoate);tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 3-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexylidene]propanoate;methyl 2-chloro-3-(2-chloro-2-oxoacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 2-chloro-3-[3-[1-methyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The InChIKey is HFAUQKUPKMJBDD-UXIXFKEBSA-N. The full InChI is InChI=1S/C26H36ClNO6.C22H31NO4.C16H21NO3.2C14H27NO2.C11H9Cl2NO4.C10H21O5P/c1-25(2,3)34-19(30)9-8-16-10-12-26(4,13-11-16)15-18(29)23(31)22-21(27)20(24(32)33-5)17-7-6-14-28(17)22;1-21(2,3)27-19(24)11-10-17-12-14-22(4,15-13-17)23-20(25)26-16-18-8-6-5-7-9-18;1-16(9-7-13(11-18)8-10-16)17-15(19)20-12-14-5-3-2-4-6-14;2*1-13(2,3)17-12(16)6-5-11-7-9-14(4,15)10-8-11;1-18-11(17)6-5-3-2-4-14(5)8(7(6)12)9(15)10(13)16;1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5/h16H,6-15H2,1-5H3;5-10H,11-16H2,1-4H3,(H,23,25);2-6,11,13H,7-10,12H2,1H3,(H,17,19);2*11H,5-10,15H2,1-4H3;2-4H2,1H3;6-8H2,1-5H3/b;17-10-;;;;;.
What are the key properties of benzyl N-(4-formyl-1-methylcyclohexyl)carbamate;bis(tert-butyl 3-(4-amino-4-methylcyclohexyl)propanoate);tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 3-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexylidene]propanoate;methyl 2-chloro-3-(2-chloro-2-oxoacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 2-chloro-3-[3-[1-methyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
benzyl N-(4-formyl-1-methylcyclohexyl)carbamate;bis(tert-butyl 3-(4-amino-4-methylcyclohexyl)propanoate);tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 3-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexylidene]propanoate;methyl 2-chloro-3-(2-chloro-2-oxoacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 2-chloro-3-[3-[1-methyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate has a molecular weight of 2167.97 g/mol, XLogP of 23.75, 32 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-formyl-1-methylcyclohexyl)carbamate;bis(tert-butyl 3-(4-amino-4-methylcyclohexyl)propanoate);tert-butyl 2-diethoxyphosphorylacetate;tert-butyl 3-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexylidene]propanoate;methyl 2-chloro-3-(2-chloro-2-oxoacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 2-chloro-3-[3-[1-methyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 164993503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).