benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate

C21H30N2O4 — CID 86596869

IUPACbenzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)[C@@H]1C[C@H](O)CC[C@@H]1N1CC[C@H](NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C21H30N2O4/c1-14(2)17-12-16(24)8-9-19(17)23-11-10-18(20(23)25)22-21(26)27-13-15-6-4-3-5-7-15/h3-7,14,16-19,24H,8-13H2,1-2H3,(H,22,26)/t16-,17+,18+,19+/m1/s1
InChIKeyDCGLJALNXGWLDX-XWSJACJDSA-N
MW374.48 g/mol
LogP2.70
Rot. Bonds5

About benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate

benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 86596869) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate
PubChem CID86596869
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namebenzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)[C@@H]1C[C@H](O)CC[C@@H]1N1CC[C@H](NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C21H30N2O4/c1-14(2)17-12-16(24)8-9-19(17)23-11-10-18(20(23)25)22-21(26)27-13-15-6-4-3-5-7-15/h3-7,14,16-19,24H,8-13H2,1-2H3,(H,22,26)/t16-,17+,18+,19+/m1/s1
InChIKeyDCGLJALNXGWLDX-XWSJACJDSA-N
XLogP2.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid
CID 59205139
(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid
CID 67534291
[(1R,3R,4S)-3-amino-4-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68566432
[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68566396
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate
CID 78099211
benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate
CID 77475000
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
tert-butyl 5-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-(propan-2-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69423988
benzyl N-[(3S)-1-[(7R)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 59315591
benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 90834973
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate (CID 86596869) is benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate is CC(C)[C@@H]1C[C@H](O)CC[C@@H]1N1CC[C@H](NC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is DCGLJALNXGWLDX-XWSJACJDSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-14(2)17-12-16(24)8-9-19(17)23-11-10-18(20(23)25)22-21(26)27-13-15-6-4-3-5-7-15/h3-7,14,16-19,24H,8-13H2,1-2H3,(H,22,26)/t16-,17+,18+,19+/m1/s1.
What are the key properties of benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate?
benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 374.48 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86596869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).