2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid

C13H13NO3 — CID 116927069

IUPAC2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1nc2cc(CC3CC3C(=O)O)ccc2o1
InChIInChI=1S/C13H13NO3/c1-7-14-11-5-8(2-3-12(11)17-7)4-9-6-10(9)13(15)16/h2-3,5,9-10H,4,6H2,1H3,(H,15,16)
InChIKeyAEUSRYABHRCRAE-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.40
Rot. Bonds3

About 2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid

2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116927069) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116927069
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1nc2cc(CC3CC3C(=O)O)ccc2o1
InChIInChI=1S/C13H13NO3/c1-7-14-11-5-8(2-3-12(11)17-7)4-9-6-10(9)13(15)16/h2-3,5,9-10H,4,6H2,1H3,(H,15,16)
InChIKeyAEUSRYABHRCRAE-UHFFFAOYSA-N
XLogP2.40
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
4-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclohexan-1-ol
CID 116928501
methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]carbamic acid
CID 115171032
2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
CID 116838289
3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
CID 116930146
2-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid
CID 116953844
3-(2-methyl-1,3-benzoxazol-5-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 110390559
5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid
CID 117367740
N-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]cyclopropanecarboxamide
CID 110707465
carbon dioxide;5-ethyl-2-methyl-1,3-benzoxazole
CID 162219580
2-(2-methyl-1,3-benzoxazol-5-yl)-N-propan-2-ylacetamide
CID 110773772
1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242952

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid (CID 116927069) is 2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid is Cc1nc2cc(CC3CC3C(=O)O)ccc2o1.
What is the InChIKey of 2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is AEUSRYABHRCRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-7-14-11-5-8(2-3-12(11)17-7)4-9-6-10(9)13(15)16/h2-3,5,9-10H,4,6H2,1H3,(H,15,16).
What are the key properties of 2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid?
2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116927069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).