2-[1-(1,2-benzoxazol-4-yl)cyclopropyl]acetic acid

C12H11NO3 — CID 84785120

IUPAC2-[1-(1,2-benzoxazol-4-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2cccc3oncc23)CC1
InChIInChI=1S/C12H11NO3/c14-11(15)6-12(4-5-12)9-2-1-3-10-8(9)7-13-16-10/h1-3,7H,4-6H2,(H,14,15)
InChIKeyJBKGCHOBZAFZAR-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.33
Rot. Bonds3

About 2-[1-(1,2-benzoxazol-4-yl)cyclopropyl]acetic acid

2-[1-(1,2-benzoxazol-4-yl)cyclopropyl]acetic acid (PubChem CID 84785120) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[1-(1,2-benzoxazol-4-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,2-benzoxazol-4-yl)cyclopropyl]acetic acid
PubChem CID84785120
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-[1-(1,2-benzoxazol-4-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2cccc3oncc23)CC1
InChIInChI=1S/C12H11NO3/c14-11(15)6-12(4-5-12)9-2-1-3-10-8(9)7-13-16-10/h1-3,7H,4-6H2,(H,14,15)
InChIKeyJBKGCHOBZAFZAR-UHFFFAOYSA-N
XLogP2.33
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-oxo-3H-1,3-benzoxazol-4-yl)cyclopropyl]acetic acid
CID 117337514
2-[1-(2,3-dimethylphenyl)cyclopropyl]acetic acid
CID 84777910
2-[1-(2,3-dimethylphenyl)cyclopentyl]acetic acid
CID 82289741
2-[1-(3-chloro-2-methoxyphenyl)cyclopropyl]acetic acid
CID 84800640
2-[1-[2-hydroxy-3-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117344690
2-[1-(2-fluorophenyl)cyclopropyl]acetic acid
CID 82075914
2-[1-(3-tert-butyl-2-hydroxyphenyl)cyclopropyl]acetic acid
CID 117373794
2-[1-[3-(1-fluoroethyl)-2-methoxyphenyl]cyclopropyl]acetic acid
CID 117383717
2-[1-(3-methoxy-2-propan-2-yloxyphenyl)cyclopropyl]acetic acid
CID 117415115
2-[1-(2,3,4-trimethoxyphenyl)cyclopropyl]acetic acid
CID 115003452
2-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]acetic acid
CID 84789631
3-(1,2-benzoxazol-4-yl)-3-cyclopropylpropanoic acid
CID 117333889

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2-benzoxazol-4-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(1,2-benzoxazol-4-yl)cyclopropyl]acetic acid (CID 84785120) is 2-[1-(1,2-benzoxazol-4-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(1,2-benzoxazol-4-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(1,2-benzoxazol-4-yl)cyclopropyl]acetic acid is O=C(O)CC1(c2cccc3oncc23)CC1.
What is the InChIKey of 2-[1-(1,2-benzoxazol-4-yl)cyclopropyl]acetic acid?
The InChIKey is JBKGCHOBZAFZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c14-11(15)6-12(4-5-12)9-2-1-3-10-8(9)7-13-16-10/h1-3,7H,4-6H2,(H,14,15).
What are the key properties of 2-[1-(1,2-benzoxazol-4-yl)cyclopropyl]acetic acid?
2-[1-(1,2-benzoxazol-4-yl)cyclopropyl]acetic acid has a molecular weight of 217.22 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2-benzoxazol-4-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 84785120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).