2-(bicyclo[4.1.0]heptane-7-carbonylamino)-1-methylcyclohexane-1-carboxylic acid

C16H25NO3 — CID 83214667

IUPAC2-(bicyclo[4.1.0]heptane-7-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)C1C2CCCCC21
InChIInChI=1S/C16H25NO3/c1-16(15(19)20)9-5-4-8-12(16)17-14(18)13-10-6-2-3-7-11(10)13/h10-13H,2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyWACVNLQQZRIKQS-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.57
Rot. Bonds3

About 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-1-methylcyclohexane-1-carboxylic acid

2-(bicyclo[4.1.0]heptane-7-carbonylamino)-1-methylcyclohexane-1-carboxylic acid (PubChem CID 83214667) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(bicyclo[4.1.0]heptane-7-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
PubChem CID83214667
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-(bicyclo[4.1.0]heptane-7-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)C1C2CCCCC21
InChIInChI=1S/C16H25NO3/c1-16(15(19)20)9-5-4-8-12(16)17-14(18)13-10-6-2-3-7-11(10)13/h10-13H,2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyWACVNLQQZRIKQS-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-1-methylcyclohexane-1-carboxylic acid (CID 83214667) is 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1NC(=O)C1C2CCCCC21.
What is the InChIKey of 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is WACVNLQQZRIKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-16(15(19)20)9-5-4-8-12(16)17-14(18)13-10-6-2-3-7-11(10)13/h10-13H,2-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-1-methylcyclohexane-1-carboxylic acid?
2-(bicyclo[4.1.0]heptane-7-carbonylamino)-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[4.1.0]heptane-7-carbonylamino)-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 83214667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).