1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C14H17NO5 — CID 168690904

IUPAC1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cc(CN2CC(C(=O)O)CC2=O)cc(OC)c1
InChIInChI=1S/C14H17NO5/c1-19-11-3-9(4-12(6-11)20-2)7-15-8-10(14(17)18)5-13(15)16/h3-4,6,10H,5,7-8H2,1-2H3,(H,17,18)
InChIKeyPFVUVNSJODIZEZ-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.14
Rot. Bonds5

About 1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690904) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690904
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cc(CN2CC(C(=O)O)CC2=O)cc(OC)c1
InChIInChI=1S/C14H17NO5/c1-19-11-3-9(4-12(6-11)20-2)7-15-8-10(14(17)18)5-13(15)16/h3-4,6,10H,5,7-8H2,1-2H3,(H,17,18)
InChIKeyPFVUVNSJODIZEZ-UHFFFAOYSA-N
XLogP1.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 83192816
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072046
S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705314
1-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 45032320
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
4-(aminomethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 168659646
1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691160
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146761
N-benzyl-1-[(3-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46109759
cis-(1R,3S)-3-[[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120679068

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168690904) is 1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is COc1cc(CN2CC(C(=O)O)CC2=O)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is PFVUVNSJODIZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-11-3-9(4-12(6-11)20-2)7-15-8-10(14(17)18)5-13(15)16/h3-4,6,10H,5,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).