2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

C16H28N2O3 — CID 102630450

IUPAC2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC1CC1CNC(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C16H28N2O3/c1-9-7-11(9)8-17-15(21)18-13-6-5-12(14(19)20)16(3,4)10(13)2/h9-13H,5-8H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyPCJPRVXPCZCCRW-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.47
Rot. Bonds4

About 2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 102630450) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID102630450
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC1CC1CNC(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C16H28N2O3/c1-9-7-11(9)8-17-15(21)18-13-6-5-12(14(19)20)16(3,4)10(13)2/h9-13H,5-8H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyPCJPRVXPCZCCRW-UHFFFAOYSA-N
XLogP2.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,3-trimethyl-4-(propylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 102627697
2,2,3-trimethyl-4-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 102627689
4-[2-(dimethylamino)ethylcarbamoylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102629687
2,2,3-trimethyl-4-(2-methylpropanoylamino)cyclohexane-1-carboxylic acid
CID 102627481
2,2,3-trimethyl-4-[3-(methylamino)propanoylamino]cyclohexane-1-carboxylic acid
CID 102629383
4-(but-2-ynoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 107987004
4-(cyclobutylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630777
4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631085
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
2,2,3-trimethyl-4-(2-methylpentanoylamino)cyclohexane-1-carboxylic acid
CID 102627518
4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630911

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 102630450) is 2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is CC1CC1CNC(=O)NC1CCC(C(=O)O)C(C)(C)C1C.
What is the InChIKey of 2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PCJPRVXPCZCCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-9-7-11(9)8-17-15(21)18-13-6-5-12(14(19)20)16(3,4)10(13)2/h9-13H,5-8H2,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
2,2,3-trimethyl-4-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 2.47, 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-[(2-methylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102630450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).