1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid

C15H17ClFN3O4 — CID 18623707

IUPAC1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)CC1C(=O)O
InChIInChI=1S/C15H17ClFN3O4/c1-7(14(22)20-6-9(17)5-12(20)15(23)24)19-13(21)8-2-3-11(18)10(16)4-8/h2-4,7,9,12H,5-6,18H2,1H3,(H,19,21)(H,23,24)
InChIKeyPBFUDXLRFMBWEL-UHFFFAOYSA-N
MW357.77 g/mol
LogP1.06
Rot. Bonds4

About 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid

1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 18623707) has the molecular formula C15H17ClFN3O4 and a molecular weight of 357.77 g/mol. Its IUPAC name is 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID18623707
Molecular FormulaC15H17ClFN3O4
Molecular Weight357.77 g/mol
Exact Mass357.09
IUPAC Name1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)CC1C(=O)O
InChIInChI=1S/C15H17ClFN3O4/c1-7(14(22)20-6-9(17)5-12(20)15(23)24)19-13(21)8-2-3-11(18)10(16)4-8/h2-4,7,9,12H,5-6,18H2,1H3,(H,19,21)(H,23,24)
InChIKeyPBFUDXLRFMBWEL-UHFFFAOYSA-N
XLogP1.06
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid (CID 18623707) is 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid is CC(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)CC1C(=O)O.
What is the InChIKey of 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is PBFUDXLRFMBWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O4/c1-7(14(22)20-6-9(17)5-12(20)15(23)24)19-13(21)8-2-3-11(18)10(16)4-8/h2-4,7,9,12H,5-6,18H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid?
1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 357.77 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18623707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).