ethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate

C13H23NO3 — CID 143790113

IUPACethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate
SMILESCCCCNC1CCCC(C(=O)OCC)C1=O
InChIInChI=1S/C13H23NO3/c1-3-5-9-14-11-8-6-7-10(12(11)15)13(16)17-4-2/h10-11,14H,3-9H2,1-2H3
InChIKeyQXDICULGUBDHQE-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.68
Rot. Bonds6

About ethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate

ethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate (PubChem CID 143790113) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate
PubChem CID143790113
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate
SMILESCCCCNC1CCCC(C(=O)OCC)C1=O
InChIInChI=1S/C13H23NO3/c1-3-5-9-14-11-8-6-7-10(12(11)15)13(16)17-4-2/h10-11,14H,3-9H2,1-2H3
InChIKeyQXDICULGUBDHQE-UHFFFAOYSA-N
XLogP1.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-2-oxocycloheptane-1-carboxylate
CID 22173688
3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride
CID 68859271
ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate
CID 143751733
ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate
CID 14611061
ethyl 2-methylcyclohex-2-ene-1-carboxylate
CID 10397194
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
ethyl 2-cyclobutylcycloprop-2-ene-1-carboxylate
CID 122219635
ethyl 2-iminocyclohexane-1-carboxylate
CID 57207114
ethyl 3-(2-methylpropyl)-2-oxocyclopentane-1-carboxylate
CID 117070605
ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
CID 10857527
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate (CID 143790113) is ethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate is CCCCNC1CCCC(C(=O)OCC)C1=O.
What is the InChIKey of ethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate?
The InChIKey is QXDICULGUBDHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-5-9-14-11-8-6-7-10(12(11)15)13(16)17-4-2/h10-11,14H,3-9H2,1-2H3.
What are the key properties of ethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate?
ethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 143790113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).