tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate

C14H17NO3 — CID 10263988

IUPACtert-butyl 3-(1,3-benzoxazol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCc1nc2ccccc2o1
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(16)9-8-12-15-10-6-4-5-7-11(10)17-12/h4-7H,8-9H2,1-3H3
InChIKeyYHPUFPMVYTZMSR-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.10
Rot. Bonds3

About tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate

tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate (PubChem CID 10263988) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-benzoxazol-2-yl)propanoate
PubChem CID10263988
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nametert-butyl 3-(1,3-benzoxazol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCc1nc2ccccc2o1
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(16)9-8-12-15-10-6-4-5-7-11(10)17-12/h4-7H,8-9H2,1-3H3
InChIKeyYHPUFPMVYTZMSR-UHFFFAOYSA-N
XLogP3.10
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
amino 4-(1,3-benzoxazol-2-yl)butanoate
CID 174418719
3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 43471005
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid
CID 119238117
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate
CID 8859802
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate
CID 8860037
2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid
CID 119201844
N-(1,3-benzoxazol-2-ylmethyl)-3,3-dimethylbutanamide
CID 110711685
4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid
CID 119172919
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate
CID 8860288
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzoxazol-2-yl)propanoate
CID 8511680

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate?
The IUPAC name of tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate (CID 10263988) is tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate?
The canonical SMILES for tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate is CC(C)(C)OC(=O)CCc1nc2ccccc2o1.
What is the InChIKey of tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate?
The InChIKey is YHPUFPMVYTZMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,3)18-13(16)9-8-12-15-10-6-4-5-7-11(10)17-12/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate?
tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate has a molecular weight of 247.29 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate is sourced from PubChem (CID 10263988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).