3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid

C14H15NO3 — CID 117364715

IUPAC3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid
SMILESCc1noc2cc(C(CC(=O)O)C3CC3)ccc12
InChIInChI=1S/C14H15NO3/c1-8-11-5-4-10(6-13(11)18-15-8)12(7-14(16)17)9-2-3-9/h4-6,9,12H,2-3,7H2,1H3,(H,16,17)
InChIKeyZCAYUZBXQICZQW-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.10
Rot. Bonds4

About 3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid

3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid (PubChem CID 117364715) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid
PubChem CID117364715
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid
SMILESCc1noc2cc(C(CC(=O)O)C3CC3)ccc12
InChIInChI=1S/C14H15NO3/c1-8-11-5-4-10(6-13(11)18-15-8)12(7-14(16)17)9-2-3-9/h4-6,9,12H,2-3,7H2,1H3,(H,16,17)
InChIKeyZCAYUZBXQICZQW-UHFFFAOYSA-N
XLogP3.10
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-7-yl)propanoic acid
CID 117364713
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid
CID 117107841
5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
CID 117373279
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
3-cyclopropyl-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 112512772
3-cyclopropyl-3-(6-methyl-3-pyridinyl)propanoic acid
CID 83819863
3-cyclopropyl-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoic acid
CID 82124113
3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid
CID 117391433
3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117453862
3-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-cyclopropylpropanoic acid
CID 117463787
3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
CID 117389246

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid (CID 117364715) is 3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid is Cc1noc2cc(C(CC(=O)O)C3CC3)ccc12.
What is the InChIKey of 3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid?
The InChIKey is ZCAYUZBXQICZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-8-11-5-4-10(6-13(11)18-15-8)12(7-14(16)17)9-2-3-9/h4-6,9,12H,2-3,7H2,1H3,(H,16,17).
What are the key properties of 3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid?
3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid is sourced from PubChem (CID 117364715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).