(3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid

C15H18N2O5 — CID 95125142

IUPAC(3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCC(=O)Nc1cc(N2C[C@@H](C(=O)O)CC2=O)ccc1OC
InChIInChI=1S/C15H18N2O5/c1-3-13(18)16-11-7-10(4-5-12(11)22-2)17-8-9(15(20)21)6-14(17)19/h4-5,7,9H,3,6,8H2,1-2H3,(H,16,18)(H,20,21)/t9-/m0/s1
InChIKeyCZGOJEIAXPYJDR-VIFPVBQESA-N
MW306.32 g/mol
LogP1.48
Rot. Bonds5

About (3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 95125142) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID95125142
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCC(=O)Nc1cc(N2C[C@@H](C(=O)O)CC2=O)ccc1OC
InChIInChI=1S/C15H18N2O5/c1-3-13(18)16-11-7-10(4-5-12(11)22-2)17-8-9(15(20)21)6-14(17)19/h4-5,7,9H,3,6,8H2,1-2H3,(H,16,18)(H,20,21)/t9-/m0/s1
InChIKeyCZGOJEIAXPYJDR-VIFPVBQESA-N
XLogP1.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50959403
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 54964606
(3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94075961
5-oxo-1-[3-(propanoylamino)phenyl]pyrrolidine-3-carboxylic acid
CID 50874012
1-(3,4-dimethoxyphenyl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 134060426
(3S)-N-(5-chloro-2-methoxyphenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7220393
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110826
(3R)-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 39341475
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9166789
(3S)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7033758
N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484636

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 95125142) is (3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid is CCC(=O)Nc1cc(N2C[C@@H](C(=O)O)CC2=O)ccc1OC.
What is the InChIKey of (3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is CZGOJEIAXPYJDR-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18N2O5/c1-3-13(18)16-11-7-10(4-5-12(11)22-2)17-8-9(15(20)21)6-14(17)19/h4-5,7,9H,3,6,8H2,1-2H3,(H,16,18)(H,20,21)/t9-/m0/s1.
What are the key properties of (3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95125142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).