4-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylic acid

C13H23NO3 — CID 20761304

IUPAC4-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-4-13(2,3)12(17)14-10-7-5-9(6-8-10)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyPRAVDVYPJKOEPP-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.18
Rot. Bonds4

About 4-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylic acid

4-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylic acid (PubChem CID 20761304) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylic acid
PubChem CID20761304
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-4-13(2,3)12(17)14-10-7-5-9(6-8-10)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyPRAVDVYPJKOEPP-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-2-((1-((4-(Dimethylcarbamoyl)cyclohexyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11682380
2-(4-(Cyclohexylamino)-4-oxobutan-2-yl)heptanoic acid
CID 657819
5-(Cyclohexylamino)-5-oxo-2-propylpentanoic acid
CID 2938780
cis-2-((1-((4-Carbamoylcyclohexyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11515875
2-((1-(((1R,2S)-2-propylcyclohexyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11537626
4-Acetamidocyclohexane-1-carboxylic acid
CID 14788214
3-[1-(Acetylamino)ethyl]-1-adamantanecarboxylic acid
CID 2940952
(S)-5-((S)-Hexadecanoylamino)-7-methyl-octanoic acid
CID 9979014
4-(((Tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid
CID 2755996
4-(Carbamoylamino)cyclohexane-1-carboxylic acid
CID 45792187
1-[2-(Cyclohexylamino)-2-oxoethyl]cyclopentaneacetic acid
CID 4387865
4-(Hexadecylamino)cyclohexane-1-carboxylic acid
CID 44279625

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylic acid (CID 20761304) is 4-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylic acid is CCC(C)(C)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is PRAVDVYPJKOEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-13(2,3)12(17)14-10-7-5-9(6-8-10)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 4-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylic acid?
4-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 20761304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).