(2S)-2-amino-3-(7-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide

C14H13ClN4O2 — CID 169093938

IUPAC(2S)-2-amino-3-(7-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide
SMILESN#CC1(NC(=O)[C@@H](N)Cc2nc3cccc(Cl)c3o2)CC1
InChIInChI=1S/C14H13ClN4O2/c15-8-2-1-3-10-12(8)21-11(18-10)6-9(17)13(20)19-14(7-16)4-5-14/h1-3,9H,4-6,17H2,(H,19,20)/t9-/m0/s1
InChIKeyDZEGLIIVRFMHGK-VIFPVBQESA-N
MW304.74 g/mol
LogP1.52
Rot. Bonds4

About (2S)-2-amino-3-(7-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide

(2S)-2-amino-3-(7-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide (PubChem CID 169093938) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is (2S)-2-amino-3-(7-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(7-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide
PubChem CID169093938
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC Name(2S)-2-amino-3-(7-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide
SMILESN#CC1(NC(=O)[C@@H](N)Cc2nc3cccc(Cl)c3o2)CC1
InChIInChI=1S/C14H13ClN4O2/c15-8-2-1-3-10-12(8)21-11(18-10)6-9(17)13(20)19-14(7-16)4-5-14/h1-3,9H,4-6,17H2,(H,19,20)/t9-/m0/s1
InChIKeyDZEGLIIVRFMHGK-VIFPVBQESA-N
XLogP1.52
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(7-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(7-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide (CID 169093938) is (2S)-2-amino-3-(7-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(7-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(7-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide is N#CC1(NC(=O)[C@@H](N)Cc2nc3cccc(Cl)c3o2)CC1.
What is the InChIKey of (2S)-2-amino-3-(7-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide?
The InChIKey is DZEGLIIVRFMHGK-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13ClN4O2/c15-8-2-1-3-10-12(8)21-11(18-10)6-9(17)13(20)19-14(7-16)4-5-14/h1-3,9H,4-6,17H2,(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(7-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide?
(2S)-2-amino-3-(7-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide has a molecular weight of 304.74 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(7-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide is sourced from PubChem (CID 169093938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).