(2S)-2-amino-N-(1-cyanocyclopropyl)-3-(6-fluoro-1,3-benzoxazol-2-yl)propanamide

C14H13FN4O2 — CID 169093976

IUPAC(2S)-2-amino-N-(1-cyanocyclopropyl)-3-(6-fluoro-1,3-benzoxazol-2-yl)propanamide
SMILESN#CC1(NC(=O)[C@@H](N)Cc2nc3ccc(F)cc3o2)CC1
InChIInChI=1S/C14H13FN4O2/c15-8-1-2-10-11(5-8)21-12(18-10)6-9(17)13(20)19-14(7-16)3-4-14/h1-2,5,9H,3-4,6,17H2,(H,19,20)/t9-/m0/s1
InChIKeyXTWUQAWPURBMKW-VIFPVBQESA-N
MW288.28 g/mol
LogP1.01
Rot. Bonds4

About (2S)-2-amino-N-(1-cyanocyclopropyl)-3-(6-fluoro-1,3-benzoxazol-2-yl)propanamide

(2S)-2-amino-N-(1-cyanocyclopropyl)-3-(6-fluoro-1,3-benzoxazol-2-yl)propanamide (PubChem CID 169093976) has the molecular formula C14H13FN4O2 and a molecular weight of 288.28 g/mol. Its IUPAC name is (2S)-2-amino-N-(1-cyanocyclopropyl)-3-(6-fluoro-1,3-benzoxazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1-cyanocyclopropyl)-3-(6-fluoro-1,3-benzoxazol-2-yl)propanamide
PubChem CID169093976
Molecular FormulaC14H13FN4O2
Molecular Weight288.28 g/mol
Exact Mass288.10
IUPAC Name(2S)-2-amino-N-(1-cyanocyclopropyl)-3-(6-fluoro-1,3-benzoxazol-2-yl)propanamide
SMILESN#CC1(NC(=O)[C@@H](N)Cc2nc3ccc(F)cc3o2)CC1
InChIInChI=1S/C14H13FN4O2/c15-8-1-2-10-11(5-8)21-12(18-10)6-9(17)13(20)19-14(7-16)3-4-14/h1-2,5,9H,3-4,6,17H2,(H,19,20)/t9-/m0/s1
InChIKeyXTWUQAWPURBMKW-VIFPVBQESA-N
XLogP1.01
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1-cyanocyclopropyl)-3-(6-fluoro-1,3-benzoxazol-2-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-(1-cyanocyclopropyl)-3-(6-fluoro-1,3-benzoxazol-2-yl)propanamide (CID 169093976) is (2S)-2-amino-N-(1-cyanocyclopropyl)-3-(6-fluoro-1,3-benzoxazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(1-cyanocyclopropyl)-3-(6-fluoro-1,3-benzoxazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(1-cyanocyclopropyl)-3-(6-fluoro-1,3-benzoxazol-2-yl)propanamide is N#CC1(NC(=O)[C@@H](N)Cc2nc3ccc(F)cc3o2)CC1.
What is the InChIKey of (2S)-2-amino-N-(1-cyanocyclopropyl)-3-(6-fluoro-1,3-benzoxazol-2-yl)propanamide?
The InChIKey is XTWUQAWPURBMKW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13FN4O2/c15-8-1-2-10-11(5-8)21-12(18-10)6-9(17)13(20)19-14(7-16)3-4-14/h1-2,5,9H,3-4,6,17H2,(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1-cyanocyclopropyl)-3-(6-fluoro-1,3-benzoxazol-2-yl)propanamide?
(2S)-2-amino-N-(1-cyanocyclopropyl)-3-(6-fluoro-1,3-benzoxazol-2-yl)propanamide has a molecular weight of 288.28 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1-cyanocyclopropyl)-3-(6-fluoro-1,3-benzoxazol-2-yl)propanamide is sourced from PubChem (CID 169093976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).