2-[methyl(2-methylbutyl)amino]cycloheptane-1-carboxylic acid

C14H27NO2 — CID 63067917

IUPAC2-[methyl(2-methylbutyl)amino]cycloheptane-1-carboxylic acid
SMILESCCC(C)CN(C)C1CCCCCC1C(=O)O
InChIInChI=1S/C14H27NO2/c1-4-11(2)10-15(3)13-9-7-5-6-8-12(13)14(16)17/h11-13H,4-10H2,1-3H3,(H,16,17)
InChIKeyVGFWMWMCSLGKKI-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.00
Rot. Bonds5

About 2-[methyl(2-methylbutyl)amino]cycloheptane-1-carboxylic acid

2-[methyl(2-methylbutyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 63067917) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 2-[methyl(2-methylbutyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(2-methylbutyl)amino]cycloheptane-1-carboxylic acid
PubChem CID63067917
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name2-[methyl(2-methylbutyl)amino]cycloheptane-1-carboxylic acid
SMILESCCC(C)CN(C)C1CCCCCC1C(=O)O
InChIInChI=1S/C14H27NO2/c1-4-11(2)10-15(3)13-9-7-5-6-8-12(13)14(16)17/h11-13H,4-10H2,1-3H3,(H,16,17)
InChIKeyVGFWMWMCSLGKKI-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2R)-2-carboxycyclohexyl]-trimethylazanium chloride
CID 44382200
(9-Carboxyundecyl)-trimethyl ammonium bromide
CID 129851921
[(1R,2R)-2-carboxycyclohexyl]-trimethylazanium
CID 44382201
2-[Methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
CID 55145942
2-[Propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
CID 63066945
2-[Ethyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
CID 63067963
2-[Propyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
CID 63068319
2-[Cyclopropyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
CID 63068814
2-[Methyl(3,3,3-trifluoropropyl)amino]cycloheptane-1-carboxylic acid
CID 65545297
2-[3-(Trifluoromethyl)piperidin-1-yl]cycloheptane-1-carboxylic acid
CID 65545598
2-[4-(Trifluoromethyl)piperidin-1-yl]cycloheptane-1-carboxylic acid
CID 65545887
1-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 65913537

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-methylbutyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[methyl(2-methylbutyl)amino]cycloheptane-1-carboxylic acid (CID 63067917) is 2-[methyl(2-methylbutyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[methyl(2-methylbutyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[methyl(2-methylbutyl)amino]cycloheptane-1-carboxylic acid is CCC(C)CN(C)C1CCCCCC1C(=O)O.
What is the InChIKey of 2-[methyl(2-methylbutyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is VGFWMWMCSLGKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-11(2)10-15(3)13-9-7-5-6-8-12(13)14(16)17/h11-13H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 2-[methyl(2-methylbutyl)amino]cycloheptane-1-carboxylic acid?
2-[methyl(2-methylbutyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 241.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-methylbutyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 63067917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).