(3S)-1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride

C15H17ClN2O3 — CID 94076341

IUPAC(3S)-1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESCC(C)C(=O)Nc1cccc(N2C[C@@H](C(=O)Cl)CC2=O)c1
InChIInChI=1S/C15H17ClN2O3/c1-9(2)15(21)17-11-4-3-5-12(7-11)18-8-10(14(16)20)6-13(18)19/h3-5,7,9-10H,6,8H2,1-2H3,(H,17,21)/t10-/m0/s1
InChIKeyWTBLGGQKCXMMRC-JTQLQIEISA-N
MW308.77 g/mol
LogP2.40
Rot. Bonds4

About (3S)-1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride

(3S)-1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 94076341) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is (3S)-1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name(3S)-1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID94076341
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Name(3S)-1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESCC(C)C(=O)Nc1cccc(N2C[C@@H](C(=O)Cl)CC2=O)c1
InChIInChI=1S/C15H17ClN2O3/c1-9(2)15(21)17-11-4-3-5-12(7-11)18-8-10(14(16)20)6-13(18)19/h3-5,7,9-10H,6,8H2,1-2H3,(H,17,21)/t10-/m0/s1
InChIKeyWTBLGGQKCXMMRC-JTQLQIEISA-N
XLogP2.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 50874068
N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylpropanamide
CID 168506970
(3R)-5-oxo-1-[3-(propanoylamino)phenyl]pyrrolidine-3-carbonyl chloride
CID 94076327
N-[3-(2-methylpropanoylamino)phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 2984442
(3R)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7220564
1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55852191
(3S)-1-(3-iodophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 99988733
N,1-bis(3-acetamidophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113189064
2-methyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 7686856
(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide
CID 51939029
5-oxo-1-[3-(propanoylamino)phenyl]pyrrolidine-3-carboxylic acid
CID 50874012
(3S)-5-oxo-1-[3-[(2-phenylacetyl)amino]phenyl]pyrrolidine-3-carboxylic acid
CID 95121101

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of (3S)-1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride (CID 94076341) is (3S)-1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for (3S)-1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for (3S)-1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride is CC(C)C(=O)Nc1cccc(N2C[C@@H](C(=O)Cl)CC2=O)c1.
What is the InChIKey of (3S)-1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is WTBLGGQKCXMMRC-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-9(2)15(21)17-11-4-3-5-12(7-11)18-8-10(14(16)20)6-13(18)19/h3-5,7,9-10H,6,8H2,1-2H3,(H,17,21)/t10-/m0/s1.
What are the key properties of (3S)-1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride?
(3S)-1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 308.77 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 94076341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).