3-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid

C12H21NO3 — CID 63042542

IUPAC3-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H21NO3/c1-12(2,3)11(16)13-9-6-4-5-8(7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyMHSSSYBFSWDFGG-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.79
Rot. Bonds2

About 3-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid

3-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid (PubChem CID 63042542) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid
PubChem CID63042542
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H21NO3/c1-12(2,3)11(16)13-9-6-4-5-8(7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyMHSSSYBFSWDFGG-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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Related Compounds

3-(((Tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid
CID 4420316
4-[(Acetylamino)methyl]cyclohexanecarboxylic acid
CID 82653
(S)-4-((S)-Hexadecanoylamino)-6-methyl-heptanoic acid
CID 10318655
2-[(Cyclohexylamino)carbonyl]cyclohexanecarboxylic acid
CID 2844955
Cis-N-cyclohexylhexahydrophthalamic acid
CID 781729
(1S,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
CID 2755995
2-(1-(Acetamidomethyl)cyclohexyl)acetic acid
CID 5248228
(1R,3S)-3-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
CID 16218560
4-Acetamidocyclohexane-1-carboxylic acid
CID 14788214
(3S)-3-(acetamidomethyl)-5-methylhexanoic acid
CID 57734488
2-[1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexyl]acetic acid
CID 61660424
2-[1-[[[(2S)-2-aminopropanoyl]amino]methyl]cyclohexyl]acetic acid
CID 76285449

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid (CID 63042542) is 3-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid is CC(C)(C)C(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is MHSSSYBFSWDFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)11(16)13-9-6-4-5-8(7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 3-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid?
3-(2,2-dimethylpropanoylamino)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 3-(2,2-dimethylpropanoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).