1-[4-(2-amino-2-carboxypropyl)phenyl]pyrrole-2-carboxylic acid

C15H16N2O4 — CID 13021330

IUPAC1-[4-(2-amino-2-carboxypropyl)phenyl]pyrrole-2-carboxylic acid
SMILESCC(N)(Cc1ccc(-n2cccc2C(=O)O)cc1)C(=O)O
InChIInChI=1S/C15H16N2O4/c1-15(16,14(20)21)9-10-4-6-11(7-5-10)17-8-2-3-12(17)13(18)19/h2-8H,9,16H2,1H3,(H,18,19)(H,20,21)
InChIKeyPWZLVZIHFBGMDT-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.52
Rot. Bonds5

About 1-[4-(2-amino-2-carboxypropyl)phenyl]pyrrole-2-carboxylic acid

1-[4-(2-amino-2-carboxypropyl)phenyl]pyrrole-2-carboxylic acid (PubChem CID 13021330) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-[4-(2-amino-2-carboxypropyl)phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-amino-2-carboxypropyl)phenyl]pyrrole-2-carboxylic acid
PubChem CID13021330
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name1-[4-(2-amino-2-carboxypropyl)phenyl]pyrrole-2-carboxylic acid
SMILESCC(N)(Cc1ccc(-n2cccc2C(=O)O)cc1)C(=O)O
InChIInChI=1S/C15H16N2O4/c1-15(16,14(20)21)9-10-4-6-11(7-5-10)17-8-2-3-12(17)13(18)19/h2-8H,9,16H2,1H3,(H,18,19)(H,20,21)
InChIKeyPWZLVZIHFBGMDT-UHFFFAOYSA-N
XLogP1.52
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-2-carboxypropyl)phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[4-(2-amino-2-carboxypropyl)phenyl]pyrrole-2-carboxylic acid (CID 13021330) is 1-[4-(2-amino-2-carboxypropyl)phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[4-(2-amino-2-carboxypropyl)phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[4-(2-amino-2-carboxypropyl)phenyl]pyrrole-2-carboxylic acid is CC(N)(Cc1ccc(-n2cccc2C(=O)O)cc1)C(=O)O.
What is the InChIKey of 1-[4-(2-amino-2-carboxypropyl)phenyl]pyrrole-2-carboxylic acid?
The InChIKey is PWZLVZIHFBGMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-15(16,14(20)21)9-10-4-6-11(7-5-10)17-8-2-3-12(17)13(18)19/h2-8H,9,16H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[4-(2-amino-2-carboxypropyl)phenyl]pyrrole-2-carboxylic acid?
1-[4-(2-amino-2-carboxypropyl)phenyl]pyrrole-2-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-2-carboxypropyl)phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 13021330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).