(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C15H19NO5 — CID 9146761

IUPAC(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCOc1ccc(CN2C[C@@H](C(=O)O)CC2=O)cc1OC
InChIInChI=1S/C15H19NO5/c1-3-21-12-5-4-10(6-13(12)20-2)8-16-9-11(15(18)19)7-14(16)17/h4-6,11H,3,7-9H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyRYJNNQTYUKXPCO-NSHDSACASA-N
MW293.32 g/mol
LogP1.53
Rot. Bonds6

About (3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 9146761) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID9146761
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCOc1ccc(CN2C[C@@H](C(=O)O)CC2=O)cc1OC
InChIInChI=1S/C15H19NO5/c1-3-21-12-5-4-10(6-13(12)20-2)8-16-9-11(15(18)19)7-14(16)17/h4-6,11H,3,7-9H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyRYJNNQTYUKXPCO-NSHDSACASA-N
XLogP1.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147348
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20989360
1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22685140
(3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 9147255
methyl 1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693183
1-[(2-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641959
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
1-[(3,4-dimethoxyphenyl)methyl]-N-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185143
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690904
1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22679944
1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 13422557
1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 9146761) is (3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is CCOc1ccc(CN2C[C@@H](C(=O)O)CC2=O)cc1OC.
What is the InChIKey of (3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is RYJNNQTYUKXPCO-NSHDSACASA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-21-12-5-4-10(6-13(12)20-2)8-16-9-11(15(18)19)7-14(16)17/h4-6,11H,3,7-9H2,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 9146761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).