(2S)-1-[(3R)-1-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid

C18H22N2O6 — CID 125120077

IUPAC(2S)-1-[(3R)-1-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(OC)cc(N2C[C@H](C(=O)N3CCC[C@H]3C(=O)O)CC2=O)c1
InChIInChI=1S/C18H22N2O6/c1-25-13-7-12(8-14(9-13)26-2)20-10-11(6-16(20)21)17(22)19-5-3-4-15(19)18(23)24/h7-9,11,15H,3-6,10H2,1-2H3,(H,23,24)/t11-,15+/m1/s1
InChIKeyZOUWMHKDYAWJKN-ABAIWWIYSA-N
MW362.38 g/mol
LogP1.13
Rot. Bonds5

About (2S)-1-[(3R)-1-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(3R)-1-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 125120077) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is (2S)-1-[(3R)-1-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3R)-1-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID125120077
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name(2S)-1-[(3R)-1-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(OC)cc(N2C[C@H](C(=O)N3CCC[C@H]3C(=O)O)CC2=O)c1
InChIInChI=1S/C18H22N2O6/c1-25-13-7-12(8-14(9-13)26-2)20-10-11(6-16(20)21)17(22)19-5-3-4-15(19)18(23)24/h7-9,11,15H,3-6,10H2,1-2H3,(H,23,24)/t11-,15+/m1/s1
InChIKeyZOUWMHKDYAWJKN-ABAIWWIYSA-N
XLogP1.13
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 125120890
1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-2-carboxylic acid
CID 119137739
1-(3-methoxyphenyl)-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 46557998
(2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119366202
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride
CID 119413570
1-(3,5-dimethoxyphenyl)-4-(2,3-dimethylpiperazine-1-carbonyl)pyrrolidin-2-one;hydrochloride
CID 120571907
(2R)-1-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371077
4-[2-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 60604921
4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 55543629
1-(3,5-dimethoxyphenyl)-4-[4-(ethylaminomethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119648462
1-(3,5-dimethoxyphenyl)-4-[4-(ethylaminomethyl)piperidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119648461
4-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 46957915

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-1-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3R)-1-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 125120077) is (2S)-1-[(3R)-1-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3R)-1-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3R)-1-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid is COc1cc(OC)cc(N2C[C@H](C(=O)N3CCC[C@H]3C(=O)O)CC2=O)c1.
What is the InChIKey of (2S)-1-[(3R)-1-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZOUWMHKDYAWJKN-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-25-13-7-12(8-14(9-13)26-2)20-10-11(6-16(20)21)17(22)19-5-3-4-15(19)18(23)24/h7-9,11,15H,3-6,10H2,1-2H3,(H,23,24)/t11-,15+/m1/s1.
What are the key properties of (2S)-1-[(3R)-1-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3R)-1-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 362.38 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-1-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 125120077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).