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

C14H17FN4O — CID 50995377

IUPAC(2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@H]1CCN(c2ccc(F)cc2C#N)C1
InChIInChI=1S/C14H17FN4O/c1-9(17)14(20)18-12-4-5-19(8-12)13-3-2-11(15)6-10(13)7-16/h2-3,6,9,12H,4-5,8,17H2,1H3,(H,18,20)/t9-,12-/m0/s1
InChIKeyOCYOHMYZYYKYFC-CABZTGNLSA-N
MW276.31 g/mol
LogP0.74
Rot. Bonds3

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

(2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide (PubChem CID 50995377) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide
PubChem CID50995377
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Name(2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@H]1CCN(c2ccc(F)cc2C#N)C1
InChIInChI=1S/C14H17FN4O/c1-9(17)14(20)18-12-4-5-19(8-12)13-3-2-11(15)6-10(13)7-16/h2-3,6,9,12H,4-5,8,17H2,1H3,(H,18,20)/t9-,12-/m0/s1
InChIKeyOCYOHMYZYYKYFC-CABZTGNLSA-N
XLogP0.74
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 50.74
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]propanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide (CID 50995377) is (2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide is C[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]propanamide?
The InChIKey is OCYOHMYZYYKYFC-CABZTGNLSA-N. The full InChI is InChI=1S/C14H17FN4O/c1-9(17)14(20)18-12-4-5-19(8-12)13-3-2-11(15)6-10(13)7-16/h2-3,6,9,12H,4-5,8,17H2,1H3,(H,18,20)/t9-,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide?
(2S)-2-amino-N-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide has a molecular weight of 276.31 g/mol, XLogP of 0.74, 3 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]propanamide is sourced from PubChem (CID 50995377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).