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

C16H19NO3 — CID 60917797

IUPAC1-[(5-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc2oc(CC3(C(=O)O)CCCCC3)nc2c1
InChIInChI=1S/C16H19NO3/c1-11-5-6-13-12(9-11)17-14(20-13)10-16(15(18)19)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,18,19)
InChIKeyRCSBOZYGPWTFTB-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.71
Rot. Bonds3

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

1-[(5-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 60917797) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[(5-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID60917797
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-[(5-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc2oc(CC3(C(=O)O)CCCCC3)nc2c1
InChIInChI=1S/C16H19NO3/c1-11-5-6-13-12(9-11)17-14(20-13)10-16(15(18)19)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,18,19)
InChIKeyRCSBOZYGPWTFTB-UHFFFAOYSA-N
XLogP3.71
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexane-1-carboxylic acid (CID 60917797) is 1-[(5-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexane-1-carboxylic acid is Cc1ccc2oc(CC3(C(=O)O)CCCCC3)nc2c1.
What is the InChIKey of 1-[(5-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RCSBOZYGPWTFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-5-6-13-12(9-11)17-14(20-13)10-16(15(18)19)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,18,19).
What are the key properties of 1-[(5-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexane-1-carboxylic acid?
1-[(5-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60917797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).