2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid

C14H26N2O3 — CID 102627697

IUPAC2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCCCNC(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C14H26N2O3/c1-5-8-15-13(19)16-11-7-6-10(12(17)18)14(3,4)9(11)2/h9-11H,5-8H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyBWBHIUIHKRHGIO-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.22
Rot. Bonds4

About 2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid

2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 102627697) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID102627697
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCCCNC(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C14H26N2O3/c1-5-8-15-13(19)16-11-7-6-10(12(17)18)14(3,4)9(11)2/h9-11H,5-8H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyBWBHIUIHKRHGIO-UHFFFAOYSA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102629687
2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 102627689
2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 102630450
2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid
CID 102629383
2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid
CID 102627518
2,2,3-trimethyl-4-(2-methylpropanoylamino)cyclohexane-1-carboxylic acid
CID 102627481
4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102629379
4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 107987004
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102629465
4-(4-aminopentanoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102629437
2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid
CID 114028561
1-[(1R,2R)-2-methylcyclopropyl]-3-propylurea
CID 130688362

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 102627697) is 2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid is CCCNC(=O)NC1CCC(C(=O)O)C(C)(C)C1C.
What is the InChIKey of 2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is BWBHIUIHKRHGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-5-8-15-13(19)16-11-7-6-10(12(17)18)14(3,4)9(11)2/h9-11H,5-8H2,1-4H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid?
2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102627697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).