6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H24N2O4 — CID 60953991

IUPAC6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(CC(=O)NC(C)(C)C)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C15H24N2O4/c1-15(2,3)16-12(18)9-17(4)13(19)10-7-5-6-8-11(10)14(20)21/h5-6,10-11H,7-9H2,1-4H3,(H,16,18)(H,20,21)
InChIKeyMHBHLHBHVQXFDW-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.03
Rot. Bonds4

About 6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 60953991) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID60953991
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(CC(=O)NC(C)(C)C)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C15H24N2O4/c1-15(2,3)16-12(18)9-17(4)13(19)10-7-5-6-8-11(10)14(20)21/h5-6,10-11H,7-9H2,1-4H3,(H,16,18)(H,20,21)
InChIKeyMHBHLHBHVQXFDW-UHFFFAOYSA-N
XLogP1.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 60953991) is 6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CN(CC(=O)NC(C)(C)C)C(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is MHBHLHBHVQXFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-15(2,3)16-12(18)9-17(4)13(19)10-7-5-6-8-11(10)14(20)21/h5-6,10-11H,7-9H2,1-4H3,(H,16,18)(H,20,21).
What are the key properties of 6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 60953991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).