3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C15H19FN2O3 — CID 125118795

IUPAC3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C15H19FN2O3/c16-12-5-3-11(4-6-12)10-18-9-1-2-13(18)15(21)17-8-7-14(19)20/h3-6,13H,1-2,7-10H2,(H,17,21)(H,19,20)/t13-/m0/s1
InChIKeyMMLKLWAGUIKIHH-ZDUSSCGKSA-N
MW294.33 g/mol
LogP1.38
Rot. Bonds6

About 3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid

3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 125118795) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID125118795
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C15H19FN2O3/c16-12-5-3-11(4-6-12)10-18-9-1-2-13(18)15(21)17-8-7-14(19)20/h3-6,13H,1-2,7-10H2,(H,17,21)(H,19,20)/t13-/m0/s1
InChIKeyMMLKLWAGUIKIHH-ZDUSSCGKSA-N
XLogP1.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 47377078
N-[2-(4-aminophenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 119548242
1-[(4-fluorophenyl)methyl]-N-[(1-hydroxycyclopentyl)methyl]pyrrolidine-2-carboxamide
CID 111593130
1-[(4-fluorophenyl)methyl]-N-[4-[2-(2-hydroxyethylamino)-2-oxoethyl]phenyl]pyrrolidine-2-carboxamide
CID 71857174
3-[[1-[(4-fluorophenyl)methyl]piperidine-2-carbonyl]-methylamino]propanoic acid
CID 119362431
1-benzyl-N-[3-(cyclopentylamino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 51098589
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
1-[(4-fluorophenyl)methyl]-N-[2-(methylamino)propyl]piperidine-2-carboxamide;hydrochloride
CID 120826744
1-[(4-fluorophenyl)methyl]-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 136512014
N-(2-amino-1-cyclopropylethyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119614467
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
N-[2-(aminomethyl)cyclopentyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119602179

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 125118795) is 3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@@H]1CCCN1Cc1ccc(F)cc1.
What is the InChIKey of 3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is MMLKLWAGUIKIHH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19FN2O3/c16-12-5-3-11(4-6-12)10-18-9-1-2-13(18)15(21)17-8-7-14(19)20/h3-6,13H,1-2,7-10H2,(H,17,21)(H,19,20)/t13-/m0/s1.
What are the key properties of 3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 294.33 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 125118795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).