2-[(R)-amino-(4-fluorophenyl)methyl]-3-oxo-3-[(2S)-pyrrolidin-2-yl]propanoic acid

C14H17FN2O3 — CID 139900728

IUPAC2-[(R)-amino-(4-fluorophenyl)methyl]-3-oxo-3-[(2S)-pyrrolidin-2-yl]propanoic acid
SMILESN[C@@H](c1ccc(F)cc1)C(C(=O)O)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C14H17FN2O3/c15-9-5-3-8(4-6-9)12(16)11(14(19)20)13(18)10-2-1-7-17-10/h3-6,10-12,17H,1-2,7,16H2,(H,19,20)/t10-,11?,12-/m0/s1
InChIKeyCWOYUKXJYHRELU-PRWSFJOGSA-N
MW280.30 g/mol
LogP0.85
Rot. Bonds5

About 2-[(R)-amino-(4-fluorophenyl)methyl]-3-oxo-3-[(2S)-pyrrolidin-2-yl]propanoic acid

2-[(R)-amino-(4-fluorophenyl)methyl]-3-oxo-3-[(2S)-pyrrolidin-2-yl]propanoic acid (PubChem CID 139900728) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-[(R)-amino-(4-fluorophenyl)methyl]-3-oxo-3-[(2S)-pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[(R)-amino-(4-fluorophenyl)methyl]-3-oxo-3-[(2S)-pyrrolidin-2-yl]propanoic acid
PubChem CID139900728
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name2-[(R)-amino-(4-fluorophenyl)methyl]-3-oxo-3-[(2S)-pyrrolidin-2-yl]propanoic acid
SMILESN[C@@H](c1ccc(F)cc1)C(C(=O)O)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C14H17FN2O3/c15-9-5-3-8(4-6-9)12(16)11(14(19)20)13(18)10-2-1-7-17-10/h3-6,10-12,17H,1-2,7,16H2,(H,19,20)/t10-,11?,12-/m0/s1
InChIKeyCWOYUKXJYHRELU-PRWSFJOGSA-N
XLogP0.85
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-N-methylpyrrolidine-2-carboxamide
CID 54869659
(2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoic acid
CID 11019837
N-[1-(4-fluorophenyl)-2-methylpropyl]pyrrolidine-2-carboxamide
CID 43703517
1-(4-fluorophenyl)-2-pyrrolidin-2-ylethanamine
CID 116935942
(2S)-2-(4-fluorophenyl)-2-[(2S)-piperidin-2-yl]acetic acid
CID 10657508
(2R,3R)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoic acid
CID 40787336
(2S)-N-[1-(4-fluorophenyl)ethyl]piperidine-2-carboxamide
CID 75495928
(4-fluorophenyl)methyl (2S)-pyrrolidine-2-carboxylate
CID 94259086
(2S)-2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 22825802
bicyclo[2.2.0]hexa-1,3,5-triene;pyrrolidine-2-carboxylic acid
CID 70124841
(2R)-N-[(1R)-1-[4-(difluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175925248
N-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 146156641

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino-(4-fluorophenyl)methyl]-3-oxo-3-[(2S)-pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 2-[(R)-amino-(4-fluorophenyl)methyl]-3-oxo-3-[(2S)-pyrrolidin-2-yl]propanoic acid (CID 139900728) is 2-[(R)-amino-(4-fluorophenyl)methyl]-3-oxo-3-[(2S)-pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 2-[(R)-amino-(4-fluorophenyl)methyl]-3-oxo-3-[(2S)-pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 2-[(R)-amino-(4-fluorophenyl)methyl]-3-oxo-3-[(2S)-pyrrolidin-2-yl]propanoic acid is N[C@@H](c1ccc(F)cc1)C(C(=O)O)C(=O)[C@@H]1CCCN1.
What is the InChIKey of 2-[(R)-amino-(4-fluorophenyl)methyl]-3-oxo-3-[(2S)-pyrrolidin-2-yl]propanoic acid?
The InChIKey is CWOYUKXJYHRELU-PRWSFJOGSA-N. The full InChI is InChI=1S/C14H17FN2O3/c15-9-5-3-8(4-6-9)12(16)11(14(19)20)13(18)10-2-1-7-17-10/h3-6,10-12,17H,1-2,7,16H2,(H,19,20)/t10-,11?,12-/m0/s1.
What are the key properties of 2-[(R)-amino-(4-fluorophenyl)methyl]-3-oxo-3-[(2S)-pyrrolidin-2-yl]propanoic acid?
2-[(R)-amino-(4-fluorophenyl)methyl]-3-oxo-3-[(2S)-pyrrolidin-2-yl]propanoic acid has a molecular weight of 280.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino-(4-fluorophenyl)methyl]-3-oxo-3-[(2S)-pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 139900728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).