2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetic acid;[4-acetyl-1-(2-oxo-3-pyridin-2-ylpropyl)piperazin-2-yl]methyl acetate;(4-acetylpiperazin-2-yl)methyl acetate;benzyl 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane

C67H106N10O20 — CID 158816951

IUPAC2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetic acid;[4-acetyl-1-(2-oxo-3-pyridin-2-ylpropyl)piperazin-2-yl]methyl acetate;(4-acetylpiperazin-2-yl)methyl acetate;benzyl 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane
SMILESC.CC(=O)OCC1CN(C(C)=O)CCN1.CC(=O)OCC1CN(C(C)=O)CCN1CC(=O)Cc1ccccn1.CC(=O)OCC1CN(C(C)=O)CCN1CC(=O)O.CC(=O)OCC1CN(C(C)=O)CCN1CC(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1CCCCC1CO
InChIInChI=1S/C18H24N2O5.C17H23N3O4.C11H18N2O5.C11H21NO3.C9H16N2O3.CH4/c1-14(21)19-8-9-20(17(10-19)13-24-15(2)22)11-18(23)25-12-16-6-4-3-5-7-16;1-13(21)19-7-8-20(16(10-19)12-24-14(2)22)11-17(23)9-15-5-3-4-6-18-15;1-8(14)12-3-4-13(6-11(16)17)10(5-12)7-18-9(2)15;1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13;1-7(12)11-4-3-10-9(5-11)6-14-8(2)13;/h3-7,17H,8-13H2,1-2H3;3-6,16H,7-12H2,1-2H3;10H,3-7H2,1-2H3,(H,16,17);9,13H,4-8H2,1-3H3;9-10H,3-6H2,1-2H3;1H4
InChIKeyIVJSDDZKAWNHLE-UHFFFAOYSA-N
MW1371.63 g/mol
LogP2.06
Rot. Bonds19

About 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetic acid;[4-acetyl-1-(2-oxo-3-pyridin-2-ylpropyl)piperazin-2-yl]methyl acetate;(4-acetylpiperazin-2-yl)methyl acetate;benzyl 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane

2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetic acid;[4-acetyl-1-(2-oxo-3-pyridin-2-ylpropyl)piperazin-2-yl]methyl acetate;(4-acetylpiperazin-2-yl)methyl acetate;benzyl 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane (PubChem CID 158816951) has the molecular formula C67H106N10O20 and a molecular weight of 1371.63 g/mol. Its IUPAC name is 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetic acid;[4-acetyl-1-(2-oxo-3-pyridin-2-ylpropyl)piperazin-2-yl]methyl acetate;(4-acetylpiperazin-2-yl)methyl acetate;benzyl 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane.

Molecular Properties

Compound Name2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetic acid;[4-acetyl-1-(2-oxo-3-pyridin-2-ylpropyl)piperazin-2-yl]methyl acetate;(4-acetylpiperazin-2-yl)methyl acetate;benzyl 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane
PubChem CID158816951
Molecular FormulaC67H106N10O20
Molecular Weight1371.63 g/mol
Exact Mass1370.76
IUPAC Name2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetic acid;[4-acetyl-1-(2-oxo-3-pyridin-2-ylpropyl)piperazin-2-yl]methyl acetate;(4-acetylpiperazin-2-yl)methyl acetate;benzyl 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane
SMILESC.CC(=O)OCC1CN(C(C)=O)CCN1.CC(=O)OCC1CN(C(C)=O)CCN1CC(=O)Cc1ccccn1.CC(=O)OCC1CN(C(C)=O)CCN1CC(=O)O.CC(=O)OCC1CN(C(C)=O)CCN1CC(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1CCCCC1CO
InChIInChI=1S/C18H24N2O5.C17H23N3O4.C11H18N2O5.C11H21NO3.C9H16N2O3.CH4/c1-14(21)19-8-9-20(17(10-19)13-24-15(2)22)11-18(23)25-12-16-6-4-3-5-7-16;1-13(21)19-7-8-20(16(10-19)12-24-14(2)22)11-17(23)9-15-5-3-4-6-18-15;1-8(14)12-3-4-13(6-11(16)17)10(5-12)7-18-9(2)15;1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13;1-7(12)11-4-3-10-9(5-11)6-14-8(2)13;/h3-7,17H,8-13H2,1-2H3;3-6,16H,7-12H2,1-2H3;10H,3-7H2,1-2H3,(H,16,17);9,13H,4-8H2,1-3H3;9-10H,3-6H2,1-2H3;1H4
InChIKeyIVJSDDZKAWNHLE-UHFFFAOYSA-N
XLogP2.06
TPSA351.52 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001371.63
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetic acid;[4-acetyl-1-(2-oxo-3-pyridin-2-ylpropyl)piperazin-2-yl]methyl acetate;(4-acetylpiperazin-2-yl)methyl acetate;benzyl 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane with MolForge

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Related Compounds

benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5327450
3-Hexanol derivative, 4
CID 57340693
Palinavir deriv. 4
CID 5327452
Palinavir deriv. 6
CID 5327454
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 44363704
benzyl N-[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 49823218
2-pyridylmethyl N-[(1S,2S)-1-[[(1S,2R)-1-benzyl-3-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenyl-1-piperidyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-butyl]carbamate
CID 503192
N-tert-butyl-1-[2-hydroxy-4-phenyl-3-(3-phenylpropanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
CID 49823251
benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;carbon dioxide;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate;methyl pyridine-2-carboxylate
CID 158225734
2-pyridylmethyl N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate
CID 481830
Boc-DpaTyr-betaAla-DpaTyr-OMe
CID 134827820
benzyl N-[6-[2-(2-methoxyethoxy)ethylamino]-5-[[2-[[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methylideneamino]methyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-oxohexyl]carbamate;bis(2-pyridin-2-ylpyridine);ruthenium
CID 139258420

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetic acid;[4-acetyl-1-(2-oxo-3-pyridin-2-ylpropyl)piperazin-2-yl]methyl acetate;(4-acetylpiperazin-2-yl)methyl acetate;benzyl 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane?
The IUPAC name of 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetic acid;[4-acetyl-1-(2-oxo-3-pyridin-2-ylpropyl)piperazin-2-yl]methyl acetate;(4-acetylpiperazin-2-yl)methyl acetate;benzyl 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane (CID 158816951) is 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetic acid;[4-acetyl-1-(2-oxo-3-pyridin-2-ylpropyl)piperazin-2-yl]methyl acetate;(4-acetylpiperazin-2-yl)methyl acetate;benzyl 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane.
What is the SMILES notation for 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetic acid;[4-acetyl-1-(2-oxo-3-pyridin-2-ylpropyl)piperazin-2-yl]methyl acetate;(4-acetylpiperazin-2-yl)methyl acetate;benzyl 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane?
The canonical SMILES for 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetic acid;[4-acetyl-1-(2-oxo-3-pyridin-2-ylpropyl)piperazin-2-yl]methyl acetate;(4-acetylpiperazin-2-yl)methyl acetate;benzyl 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane is C.CC(=O)OCC1CN(C(C)=O)CCN1.CC(=O)OCC1CN(C(C)=O)CCN1CC(=O)Cc1ccccn1.CC(=O)OCC1CN(C(C)=O)CCN1CC(=O)O.CC(=O)OCC1CN(C(C)=O)CCN1CC(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1CCCCC1CO.
What is the InChIKey of 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetic acid;[4-acetyl-1-(2-oxo-3-pyridin-2-ylpropyl)piperazin-2-yl]methyl acetate;(4-acetylpiperazin-2-yl)methyl acetate;benzyl 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane?
The InChIKey is IVJSDDZKAWNHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5.C17H23N3O4.C11H18N2O5.C11H21NO3.C9H16N2O3.CH4/c1-14(21)19-8-9-20(17(10-19)13-24-15(2)22)11-18(23)25-12-16-6-4-3-5-7-16;1-13(21)19-7-8-20(16(10-19)12-24-14(2)22)11-17(23)9-15-5-3-4-6-18-15;1-8(14)12-3-4-13(6-11(16)17)10(5-12)7-18-9(2)15;1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13;1-7(12)11-4-3-10-9(5-11)6-14-8(2)13;/h3-7,17H,8-13H2,1-2H3;3-6,16H,7-12H2,1-2H3;10H,3-7H2,1-2H3,(H,16,17);9,13H,4-8H2,1-3H3;9-10H,3-6H2,1-2H3;1H4.
What are the key properties of 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetic acid;[4-acetyl-1-(2-oxo-3-pyridin-2-ylpropyl)piperazin-2-yl]methyl acetate;(4-acetylpiperazin-2-yl)methyl acetate;benzyl 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane?
2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetic acid;[4-acetyl-1-(2-oxo-3-pyridin-2-ylpropyl)piperazin-2-yl]methyl acetate;(4-acetylpiperazin-2-yl)methyl acetate;benzyl 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane has a molecular weight of 1371.63 g/mol, XLogP of 2.06, 19 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetic acid;[4-acetyl-1-(2-oxo-3-pyridin-2-ylpropyl)piperazin-2-yl]methyl acetate;(4-acetylpiperazin-2-yl)methyl acetate;benzyl 2-[4-acetyl-2-(acetyloxymethyl)piperazin-1-yl]acetate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane is sourced from PubChem (CID 158816951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).