4-methyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid

C11H21NO2 — CID 43754238

IUPAC4-methyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(C)C)(C(=O)O)CC1
InChIInChI=1S/C11H21NO2/c1-8(2)12-11(10(13)14)6-4-9(3)5-7-11/h8-9,12H,4-7H2,1-3H3,(H,13,14)
InChIKeyVWTHUBOEMIQUDQ-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.02
Rot. Bonds3

About 4-methyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid

4-methyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 43754238) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 4-methyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
PubChem CID43754238
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name4-methyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(C)C)(C(=O)O)CC1
InChIInChI=1S/C11H21NO2/c1-8(2)12-11(10(13)14)6-4-9(3)5-7-11/h8-9,12H,4-7H2,1-3H3,(H,13,14)
InChIKeyVWTHUBOEMIQUDQ-UHFFFAOYSA-N
XLogP2.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid (CID 43754238) is 4-methyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid is CC1CCC(NC(C)C)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is VWTHUBOEMIQUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-8(2)12-11(10(13)14)6-4-9(3)5-7-11/h8-9,12H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 4-methyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
4-methyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 199.29 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43754238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).