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

C14H17FN2O3 — CID 135362371

IUPAC(2S)-2-[[3-(2-fluorophenyl)pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1NCCC1c1ccccc1F)C(=O)O
InChIInChI=1S/C14H17FN2O3/c1-8(14(19)20)17-13(18)12-10(6-7-16-12)9-4-2-3-5-11(9)15/h2-5,8,10,12,16H,6-7H2,1H3,(H,17,18)(H,19,20)/t8-,10?,12?/m0/s1
InChIKeySDKJKAPWXOGHBP-JNHNWMDNSA-N
MW280.30 g/mol
LogP0.86
Rot. Bonds4

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

(2S)-2-[[3-(2-fluorophenyl)pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 135362371) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is (2S)-2-[[3-(2-fluorophenyl)pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(2-fluorophenyl)pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID135362371
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name(2S)-2-[[3-(2-fluorophenyl)pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1NCCC1c1ccccc1F)C(=O)O
InChIInChI=1S/C14H17FN2O3/c1-8(14(19)20)17-13(18)12-10(6-7-16-12)9-4-2-3-5-11(9)15/h2-5,8,10,12,16H,6-7H2,1H3,(H,17,18)(H,19,20)/t8-,10?,12?/m0/s1
InChIKeySDKJKAPWXOGHBP-JNHNWMDNSA-N
XLogP0.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(2-fluorophenyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-(2-fluorophenyl)pyrrolidine-2-carbonyl]amino]propanoic acid (CID 135362371) is (2S)-2-[[3-(2-fluorophenyl)pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-(2-fluorophenyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-(2-fluorophenyl)pyrrolidine-2-carbonyl]amino]propanoic acid is C[C@H](NC(=O)C1NCCC1c1ccccc1F)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(2-fluorophenyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is SDKJKAPWXOGHBP-JNHNWMDNSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-8(14(19)20)17-13(18)12-10(6-7-16-12)9-4-2-3-5-11(9)15/h2-5,8,10,12,16H,6-7H2,1H3,(H,17,18)(H,19,20)/t8-,10?,12?/m0/s1.
What are the key properties of (2S)-2-[[3-(2-fluorophenyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-2-[[3-(2-fluorophenyl)pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 280.30 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(2-fluorophenyl)pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 135362371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).