2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid

C12H21NO3 — CID 3933765

IUPAC2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)NC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C12H21NO3/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(15)16/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyMDYLQMLQBRWTPP-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.79
Rot. Bonds2

About 2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid

2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 3933765) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID3933765
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)NC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C12H21NO3/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(15)16/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyMDYLQMLQBRWTPP-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid (CID 3933765) is 2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid is CC(C)(C)NC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is MDYLQMLQBRWTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(15)16/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid?
2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3933765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).