(3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide

C23H31ClN2O4 — CID 159498416

IUPAC(3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)c1ccc(CC(=O)[C@@H](NC(=O)[C@H]2CNC(=O)C2)C2CCOCC2)cc1Cl
InChIInChI=1S/C23H31ClN2O4/c1-23(2,3)17-5-4-14(10-18(17)24)11-19(27)21(15-6-8-30-9-7-15)26-22(29)16-12-20(28)25-13-16/h4-5,10,15-16,21H,6-9,11-13H2,1-3H3,(H,25,28)(H,26,29)/t16-,21+/m1/s1
InChIKeyLZBNODXQRXPSJA-IERDGZPVSA-N
MW434.96 g/mol
LogP2.80
Rot. Bonds6

About (3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide

(3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 159498416) has the molecular formula C23H31ClN2O4 and a molecular weight of 434.96 g/mol. Its IUPAC name is (3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID159498416
Molecular FormulaC23H31ClN2O4
Molecular Weight434.96 g/mol
Exact Mass434.20
IUPAC Name(3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)c1ccc(CC(=O)[C@@H](NC(=O)[C@H]2CNC(=O)C2)C2CCOCC2)cc1Cl
InChIInChI=1S/C23H31ClN2O4/c1-23(2,3)17-5-4-14(10-18(17)24)11-19(27)21(15-6-8-30-9-7-15)26-22(29)16-12-20(28)25-13-16/h4-5,10,15-16,21H,6-9,11-13H2,1-3H3,(H,25,28)(H,26,29)/t16-,21+/m1/s1
InChIKeyLZBNODXQRXPSJA-IERDGZPVSA-N
XLogP2.80
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.96
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 166725170
(2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide
CID 157118808
N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide
CID 147785989
(3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide
CID 160832405
N-[1-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 78981822
N-[1-(2-chlorophenyl)-2-methylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 136525993
N-[1-(4-chlorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 78982260
(3S)-N-[(1R)-3-(3-fluoro-4-trimethylsilylphenyl)-1-(4-methoxyphenyl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide
CID 149108117
5-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 78981922
N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 78981486
N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 166899012
(3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 140781143

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide (CID 159498416) is (3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide is CC(C)(C)c1ccc(CC(=O)[C@@H](NC(=O)[C@H]2CNC(=O)C2)C2CCOCC2)cc1Cl.
What is the InChIKey of (3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LZBNODXQRXPSJA-IERDGZPVSA-N. The full InChI is InChI=1S/C23H31ClN2O4/c1-23(2,3)17-5-4-14(10-18(17)24)11-19(27)21(15-6-8-30-9-7-15)26-22(29)16-12-20(28)25-13-16/h4-5,10,15-16,21H,6-9,11-13H2,1-3H3,(H,25,28)(H,26,29)/t16-,21+/m1/s1.
What are the key properties of (3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 434.96 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 159498416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).