(3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate

C13H12NO4- — CID 2376773

IUPAC(3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)c1ccc(N2C[C@H](C(=O)[O-])CC2=O)cc1
InChIInChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/p-1/t10-/m1/s1
InChIKeySQGYWRZISBCKMW-SNVBAGLBSA-M
MW246.24 g/mol
LogP-0.01
Rot. Bonds3

About (3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate

(3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 2376773) has the molecular formula C13H12NO4- and a molecular weight of 246.24 g/mol. Its IUPAC name is (3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID2376773
Molecular FormulaC13H12NO4-
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name(3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)c1ccc(N2C[C@H](C(=O)[O-])CC2=O)cc1
InChIInChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/p-1/t10-/m1/s1
InChIKeySQGYWRZISBCKMW-SNVBAGLBSA-M
XLogP-0.01
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 6935573
(3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6922046
(3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate
CID 6936682
(3S)-N-(4-acetylphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7375127
N-(4-acetylphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3114278
methyl 4-[4-[(4-acetylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189487
(3S)-N-(4-acetylphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1088212
(3R)-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6945519
1-(4-acetylphenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188969
1-(4-carbamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4914567
(3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 98128605
N-(4-acetylphenyl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113189799

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 2376773) is (3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate is CC(=O)c1ccc(N2C[C@H](C(=O)[O-])CC2=O)cc1.
What is the InChIKey of (3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SQGYWRZISBCKMW-SNVBAGLBSA-M. The full InChI is InChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/p-1/t10-/m1/s1.
What are the key properties of (3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate?
(3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 246.24 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2376773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).