[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(4-methylthiophen-2-yl)methyl]carbamate

C17H18N2O4S — CID 118570386

IUPAC[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(4-methylthiophen-2-yl)methyl]carbamate
SMILESCc1csc(CNC(=O)O[C@@]2(O)CCN(c3ccccc3)C2=O)c1
InChIInChI=1S/C17H18N2O4S/c1-12-9-14(24-11-12)10-18-16(21)23-17(22)7-8-19(15(17)20)13-5-3-2-4-6-13/h2-6,9,11,22H,7-8,10H2,1H3,(H,18,21)/t17-/m0/s1
InChIKeyBKAGAZNTVSDYML-KRWDZBQOSA-N
MW346.41 g/mol
LogP2.41
Rot. Bonds4

About [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(4-methylthiophen-2-yl)methyl]carbamate

[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(4-methylthiophen-2-yl)methyl]carbamate (PubChem CID 118570386) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(4-methylthiophen-2-yl)methyl]carbamate.

Molecular Properties

Compound Name[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(4-methylthiophen-2-yl)methyl]carbamate
PubChem CID118570386
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(4-methylthiophen-2-yl)methyl]carbamate
SMILESCc1csc(CNC(=O)O[C@@]2(O)CCN(c3ccccc3)C2=O)c1
InChIInChI=1S/C17H18N2O4S/c1-12-9-14(24-11-12)10-18-16(21)23-17(22)7-8-19(15(17)20)13-5-3-2-4-6-13/h2-6,9,11,22H,7-8,10H2,1H3,(H,18,21)/t17-/m0/s1
InChIKeyBKAGAZNTVSDYML-KRWDZBQOSA-N
XLogP2.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(4-methylthiophen-2-yl)methyl]carbamate?
The IUPAC name of [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(4-methylthiophen-2-yl)methyl]carbamate (CID 118570386) is [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(4-methylthiophen-2-yl)methyl]carbamate.
What is the SMILES notation for [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(4-methylthiophen-2-yl)methyl]carbamate?
The canonical SMILES for [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(4-methylthiophen-2-yl)methyl]carbamate is Cc1csc(CNC(=O)O[C@@]2(O)CCN(c3ccccc3)C2=O)c1.
What is the InChIKey of [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(4-methylthiophen-2-yl)methyl]carbamate?
The InChIKey is BKAGAZNTVSDYML-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-9-14(24-11-12)10-18-16(21)23-17(22)7-8-19(15(17)20)13-5-3-2-4-6-13/h2-6,9,11,22H,7-8,10H2,1H3,(H,18,21)/t17-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(4-methylthiophen-2-yl)methyl]carbamate?
[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(4-methylthiophen-2-yl)methyl]carbamate has a molecular weight of 346.41 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(4-methylthiophen-2-yl)methyl]carbamate is sourced from PubChem (CID 118570386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).