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

C15H27N3O5S — CID 68766942

IUPAC[(3S)-1-[(1S,2S,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCC(C)S(=O)(=O)C[C@H]1C[C@H](N)CC[C@@H]1N1CC[C@H](NC(=O)O)C1=O
InChIInChI=1S/C15H27N3O5S/c1-9(2)24(22,23)8-10-7-11(16)3-4-13(10)18-6-5-12(14(18)19)17-15(20)21/h9-13,17H,3-8,16H2,1-2H3,(H,20,21)/t10-,11-,12+,13+/m1/s1
InChIKeyRVDHYAZULPGICF-NDBYEHHHSA-N
MW361.46 g/mol
LogP0.17
Rot. Bonds5

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

[(3S)-1-[(1S,2S,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (PubChem CID 68766942) has the molecular formula C15H27N3O5S and a molecular weight of 361.46 g/mol. Its IUPAC name is [(3S)-1-[(1S,2S,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[(1S,2S,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
PubChem CID68766942
Molecular FormulaC15H27N3O5S
Molecular Weight361.46 g/mol
Exact Mass361.17
IUPAC Name[(3S)-1-[(1S,2S,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCC(C)S(=O)(=O)C[C@H]1C[C@H](N)CC[C@@H]1N1CC[C@H](NC(=O)O)C1=O
InChIInChI=1S/C15H27N3O5S/c1-9(2)24(22,23)8-10-7-11(16)3-4-13(10)18-6-5-12(14(18)19)17-15(20)21/h9-13,17H,3-8,16H2,1-2H3,(H,20,21)/t10-,11-,12+,13+/m1/s1
InChIKeyRVDHYAZULPGICF-NDBYEHHHSA-N
XLogP0.17
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1S,2S,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[(1S,2S,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (CID 68766942) is [(3S)-1-[(1S,2S,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[(1S,2S,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[(1S,2S,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is CC(C)S(=O)(=O)C[C@H]1C[C@H](N)CC[C@@H]1N1CC[C@H](NC(=O)O)C1=O.
What is the InChIKey of [(3S)-1-[(1S,2S,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The InChIKey is RVDHYAZULPGICF-NDBYEHHHSA-N. The full InChI is InChI=1S/C15H27N3O5S/c1-9(2)24(22,23)8-10-7-11(16)3-4-13(10)18-6-5-12(14(18)19)17-15(20)21/h9-13,17H,3-8,16H2,1-2H3,(H,20,21)/t10-,11-,12+,13+/m1/s1.
What are the key properties of [(3S)-1-[(1S,2S,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
[(3S)-1-[(1S,2S,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid has a molecular weight of 361.46 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(1S,2S,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 68766942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).