(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid

C13H13NO4 — CID 170549555

IUPAC(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=Cc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C13H13NO4/c15-8-9-3-5-10(6-4-9)12(16)14-7-1-2-11(14)13(17)18/h3-6,8,11H,1-2,7H2,(H,17,18)/t11-/m1/s1
InChIKeyHIBOFKBEJCJMSN-LLVKDONJSA-N
MW247.25 g/mol
LogP1.19
Rot. Bonds3

About (2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid

(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 170549555) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID170549555
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=Cc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C13H13NO4/c15-8-9-3-5-10(6-4-9)12(16)14-7-1-2-11(14)13(17)18/h3-6,8,11H,1-2,7H2,(H,17,18)/t11-/m1/s1
InChIKeyHIBOFKBEJCJMSN-LLVKDONJSA-N
XLogP1.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(2R)-1-[(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carbonyl]-N-(4-formylphenyl)pyrrolidine-2-carboxamide
CID 170549537
(2R)-1-(4-cyclohexylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119371394
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43355562
(2R)-1-(4-pyrrol-1-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 51663819
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341
(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922083
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid (CID 170549555) is (2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid is O=Cc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HIBOFKBEJCJMSN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13NO4/c15-8-9-3-5-10(6-4-9)12(16)14-7-1-2-11(14)13(17)18/h3-6,8,11H,1-2,7H2,(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170549555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).