(2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]butanamide

C15H19FN4O — CID 50995378

IUPAC(2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H]1CCN(c2ccc(F)cc2C#N)C1
InChIInChI=1S/C15H19FN4O/c1-2-13(18)15(21)19-12-5-6-20(9-12)14-4-3-11(16)7-10(14)8-17/h3-4,7,12-13H,2,5-6,9,18H2,1H3,(H,19,21)/t12-,13-/m0/s1
InChIKeyXYJKATACPXLCTP-STQMWFEESA-N
MW290.34 g/mol
LogP1.13
Rot. Bonds4

About (2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]butanamide

(2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]butanamide (PubChem CID 50995378) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]butanamide
PubChem CID50995378
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name(2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H]1CCN(c2ccc(F)cc2C#N)C1
InChIInChI=1S/C15H19FN4O/c1-2-13(18)15(21)19-12-5-6-20(9-12)14-4-3-11(16)7-10(14)8-17/h3-4,7,12-13H,2,5-6,9,18H2,1H3,(H,19,21)/t12-,13-/m0/s1
InChIKeyXYJKATACPXLCTP-STQMWFEESA-N
XLogP1.13
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]butanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]butanamide (CID 50995378) is (2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]butanamide is CC[C@H](N)C(=O)N[C@H]1CCN(c2ccc(F)cc2C#N)C1.
What is the InChIKey of (2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]butanamide?
The InChIKey is XYJKATACPXLCTP-STQMWFEESA-N. The full InChI is InChI=1S/C15H19FN4O/c1-2-13(18)15(21)19-12-5-6-20(9-12)14-4-3-11(16)7-10(14)8-17/h3-4,7,12-13H,2,5-6,9,18H2,1H3,(H,19,21)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]butanamide?
(2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]butanamide has a molecular weight of 290.34 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]butanamide is sourced from PubChem (CID 50995378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).