4-[tert-butyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid

C13H23NO3 — CID 115165540

IUPAC4-[tert-butyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)C1CCC(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C13H23NO3/c1-13(2,3)14(4)11(15)9-5-7-10(8-6-9)12(16)17/h9-10H,5-8H2,1-4H3,(H,16,17)
InChIKeyDYFIWSVWXIQEOO-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.13
Rot. Bonds2

About 4-[tert-butyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid

4-[tert-butyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 115165540) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-[tert-butyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[tert-butyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID115165540
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-[tert-butyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)C1CCC(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C13H23NO3/c1-13(2,3)14(4)11(15)9-5-7-10(8-6-9)12(16)17/h9-10H,5-8H2,1-4H3,(H,16,17)
InChIKeyDYFIWSVWXIQEOO-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[tert-butyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 115165540) is 4-[tert-butyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[tert-butyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[tert-butyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid is CN(C(=O)C1CCC(C(=O)O)CC1)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is DYFIWSVWXIQEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)14(4)11(15)9-5-7-10(8-6-9)12(16)17/h9-10H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 4-[tert-butyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[tert-butyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115165540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).