5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid

C15H17NO5 — CID 50888665

IUPAC5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)OC(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C15H17NO5/c1-9(2)21-15(20)10-3-5-12(6-4-10)16-8-11(14(18)19)7-13(16)17/h3-6,9,11H,7-8H2,1-2H3,(H,18,19)
InChIKeySHBHVVPJKXHFNF-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.69
Rot. Bonds4

About 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid

5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 50888665) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID50888665
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)OC(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C15H17NO5/c1-9(2)21-15(20)10-3-5-12(6-4-10)16-8-11(14(18)19)7-13(16)17/h3-6,9,11H,7-8H2,1-2H3,(H,18,19)
InChIKeySHBHVVPJKXHFNF-UHFFFAOYSA-N
XLogP1.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453
propan-2-yl 4-[[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]benzoate
CID 40605759
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 1218770
propan-2-yl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168683979
[(2S)-1-oxo-1-phenylbutan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498045
(4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 2982010
(2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 124578850
1-(4-carbamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4914567
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666331
propan-2-yl 4-[[(3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 7477482
propan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 1260248

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid (CID 50888665) is 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid is CC(C)OC(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SHBHVVPJKXHFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-9(2)21-15(20)10-3-5-12(6-4-10)16-8-11(14(18)19)7-13(16)17/h3-6,9,11H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid?
5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50888665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).