4-[[ethyl(prop-2-enyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

C16H28N2O3 — CID 102630332

IUPAC4-[[ethyl(prop-2-enyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESC=CCN(CC)C(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C16H28N2O3/c1-6-10-18(7-2)15(21)17-13-9-8-12(14(19)20)16(4,5)11(13)3/h6,11-13H,1,7-10H2,2-5H3,(H,17,21)(H,19,20)
InChIKeyRMWGRBYWCRNMOL-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.73
Rot. Bonds5

About 4-[[ethyl(prop-2-enyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-[[ethyl(prop-2-enyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102630332) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-[[ethyl(prop-2-enyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[ethyl(prop-2-enyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102630332
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name4-[[ethyl(prop-2-enyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESC=CCN(CC)C(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C16H28N2O3/c1-6-10-18(7-2)15(21)17-13-9-8-12(14(19)20)16(4,5)11(13)3/h6,11-13H,1,7-10H2,2-5H3,(H,17,21)(H,19,20)
InChIKeyRMWGRBYWCRNMOL-UHFFFAOYSA-N
XLogP2.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(prop-2-enyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[ethyl(prop-2-enyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102630332) is 4-[[ethyl(prop-2-enyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[ethyl(prop-2-enyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[ethyl(prop-2-enyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is C=CCN(CC)C(=O)NC1CCC(C(=O)O)C(C)(C)C1C.
What is the InChIKey of 4-[[ethyl(prop-2-enyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is RMWGRBYWCRNMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-6-10-18(7-2)15(21)17-13-9-8-12(14(19)20)16(4,5)11(13)3/h6,11-13H,1,7-10H2,2-5H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[ethyl(prop-2-enyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-[[ethyl(prop-2-enyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(prop-2-enyl)carbamoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102630332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).