benzyl 2-(1,2-benzoxazol-3-yl)propanoate

C17H15NO3 — CID 134527830

IUPACbenzyl 2-(1,2-benzoxazol-3-yl)propanoate
SMILESCC(C(=O)OCc1ccccc1)c1noc2ccccc12
InChIInChI=1S/C17H15NO3/c1-12(16-14-9-5-6-10-15(14)21-18-16)17(19)20-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3
InChIKeyNJKBXXDBZUWWOH-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.67
Rot. Bonds4

About benzyl 2-(1,2-benzoxazol-3-yl)propanoate

benzyl 2-(1,2-benzoxazol-3-yl)propanoate (PubChem CID 134527830) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is benzyl 2-(1,2-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl 2-(1,2-benzoxazol-3-yl)propanoate
PubChem CID134527830
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Namebenzyl 2-(1,2-benzoxazol-3-yl)propanoate
SMILESCC(C(=O)OCc1ccccc1)c1noc2ccccc12
InChIInChI=1S/C17H15NO3/c1-12(16-14-9-5-6-10-15(14)21-18-16)17(19)20-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3
InChIKeyNJKBXXDBZUWWOH-UHFFFAOYSA-N
XLogP3.67
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(1,2-benzoxazol-3-yl)propanoic acid
CID 82396094
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl 2-amino-2-hydroxyacetate
CID 123342440
1-(1,2-benzoxazol-3-yl)-2-methylpropane-1-sulfonamide
CID 162436350
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 2-(1-methylpyrazol-3-yl)propanoate
CID 173104596
benzyl 3-methyl-2-nitrobutanoate
CID 134994512
benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
CID 90829390

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1,2-benzoxazol-3-yl)propanoate?
The IUPAC name of benzyl 2-(1,2-benzoxazol-3-yl)propanoate (CID 134527830) is benzyl 2-(1,2-benzoxazol-3-yl)propanoate.
What is the SMILES notation for benzyl 2-(1,2-benzoxazol-3-yl)propanoate?
The canonical SMILES for benzyl 2-(1,2-benzoxazol-3-yl)propanoate is CC(C(=O)OCc1ccccc1)c1noc2ccccc12.
What is the InChIKey of benzyl 2-(1,2-benzoxazol-3-yl)propanoate?
The InChIKey is NJKBXXDBZUWWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12(16-14-9-5-6-10-15(14)21-18-16)17(19)20-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3.
What are the key properties of benzyl 2-(1,2-benzoxazol-3-yl)propanoate?
benzyl 2-(1,2-benzoxazol-3-yl)propanoate has a molecular weight of 281.31 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1,2-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 134527830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).