(2-oxopropylamino) 3,3,5-trimethylcyclohexane-1-carboxylate

C13H23NO3 — CID 56606267

IUPAC(2-oxopropylamino) 3,3,5-trimethylcyclohexane-1-carboxylate
SMILESCC(=O)CNOC(=O)C1CC(C)CC(C)(C)C1
InChIInChI=1S/C13H23NO3/c1-9-5-11(7-13(3,4)6-9)12(16)17-14-8-10(2)15/h9,11,14H,5-8H2,1-4H3
InChIKeyRRAULEQFQVXKAK-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.09
Rot. Bonds4

About (2-oxopropylamino) 3,3,5-trimethylcyclohexane-1-carboxylate

(2-oxopropylamino) 3,3,5-trimethylcyclohexane-1-carboxylate (PubChem CID 56606267) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (2-oxopropylamino) 3,3,5-trimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-oxopropylamino) 3,3,5-trimethylcyclohexane-1-carboxylate
PubChem CID56606267
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(2-oxopropylamino) 3,3,5-trimethylcyclohexane-1-carboxylate
SMILESCC(=O)CNOC(=O)C1CC(C)CC(C)(C)C1
InChIInChI=1S/C13H23NO3/c1-9-5-11(7-13(3,4)6-9)12(16)17-14-8-10(2)15/h9,11,14H,5-8H2,1-4H3
InChIKeyRRAULEQFQVXKAK-UHFFFAOYSA-N
XLogP2.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxopropylamino) 3,3,5-trimethylcyclohexane-1-carboxylate?
The IUPAC name of (2-oxopropylamino) 3,3,5-trimethylcyclohexane-1-carboxylate (CID 56606267) is (2-oxopropylamino) 3,3,5-trimethylcyclohexane-1-carboxylate.
What is the SMILES notation for (2-oxopropylamino) 3,3,5-trimethylcyclohexane-1-carboxylate?
The canonical SMILES for (2-oxopropylamino) 3,3,5-trimethylcyclohexane-1-carboxylate is CC(=O)CNOC(=O)C1CC(C)CC(C)(C)C1.
What is the InChIKey of (2-oxopropylamino) 3,3,5-trimethylcyclohexane-1-carboxylate?
The InChIKey is RRAULEQFQVXKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9-5-11(7-13(3,4)6-9)12(16)17-14-8-10(2)15/h9,11,14H,5-8H2,1-4H3.
What are the key properties of (2-oxopropylamino) 3,3,5-trimethylcyclohexane-1-carboxylate?
(2-oxopropylamino) 3,3,5-trimethylcyclohexane-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxopropylamino) 3,3,5-trimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 56606267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).