(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H13NO5 — CID 735284

IUPAC(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccccc1N1C[C@@H](C(=O)O)CC1=O
InChIInChI=1S/C13H13NO5/c1-19-13(18)9-4-2-3-5-10(9)14-7-8(12(16)17)6-11(14)15/h2-5,8H,6-7H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyIJASNKPEYJIWPN-QMMMGPOBSA-N
MW263.25 g/mol
LogP0.91
Rot. Bonds3

About (3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 735284) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID735284
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccccc1N1C[C@@H](C(=O)O)CC1=O
InChIInChI=1S/C13H13NO5/c1-19-13(18)9-4-2-3-5-10(9)14-7-8(12(16)17)6-11(14)15/h2-5,8H,6-7H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyIJASNKPEYJIWPN-QMMMGPOBSA-N
XLogP0.91
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-oxo-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]benzoate
CID 113189120
methyl 2-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate
CID 113189115
methyl 2-[2-oxo-4-(1-phenylethylcarbamoyl)pyrrolidin-1-yl]benzoate
CID 113189141
methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189225
methyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189228
methyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189187
methyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189200
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
methyl 2-[2-oxo-4-[(2-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]benzoate
CID 113189194
methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate
CID 113189155
methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate
CID 168696431
1-(3-methoxycarbonyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690786

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 735284) is (3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid is COC(=O)c1ccccc1N1C[C@@H](C(=O)O)CC1=O.
What is the InChIKey of (3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is IJASNKPEYJIWPN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13NO5/c1-19-13(18)9-4-2-3-5-10(9)14-7-8(12(16)17)6-11(14)15/h2-5,8H,6-7H2,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 735284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).