[(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid

C16H29N3O4 — CID 68772620

IUPAC[(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)O)C2=O)[C@@H](CO)C1
InChIInChI=1S/C16H29N3O4/c1-10(2)18(3)12-4-5-14(11(8-12)9-20)19-7-6-13(15(19)21)17-16(22)23/h10-14,17,20H,4-9H2,1-3H3,(H,22,23)/t11-,12-,13+,14+/m1/s1
InChIKeyZZGQLERBYNGPTE-MQYQWHSLSA-N
MW327.43 g/mol
LogP0.72
Rot. Bonds5

About [(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid

[(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (PubChem CID 68772620) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is [(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
PubChem CID68772620
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name[(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)O)C2=O)[C@@H](CO)C1
InChIInChI=1S/C16H29N3O4/c1-10(2)18(3)12-4-5-14(11(8-12)9-20)19-7-6-13(15(19)21)17-16(22)23/h10-14,17,20H,4-9H2,1-3H3,(H,22,23)/t11-,12-,13+,14+/m1/s1
InChIKeyZZGQLERBYNGPTE-MQYQWHSLSA-N
XLogP0.72
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-[(1S,2R,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 68772619
[(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 68766973
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide
CID 69036988
[1-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 21088214
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-tert-butylbenzamide
CID 69034599
[(3S)-1-[(1S,2S,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 68766942
6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide
CID 68767806
3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide
CID 68765937
6-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide
CID 68768067
N-[(3S)-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 68988296
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-phenyl-1H-imidazole-5-carboxamide
CID 91203686
(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid
CID 67534291

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (CID 68772620) is [(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)O)C2=O)[C@@H](CO)C1.
What is the InChIKey of [(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The InChIKey is ZZGQLERBYNGPTE-MQYQWHSLSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-10(2)18(3)12-4-5-14(11(8-12)9-20)19-7-6-13(15(19)21)17-16(22)23/h10-14,17,20H,4-9H2,1-3H3,(H,22,23)/t11-,12-,13+,14+/m1/s1.
What are the key properties of [(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
[(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid has a molecular weight of 327.43 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 68772620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).