1-O-tert-butyl 4-O-ethyl 4-(cyclohexen-1-yl)piperidine-1,4-dicarboxylate

C19H31NO4 — CID 23642770

IUPAC1-O-tert-butyl 4-O-ethyl 4-(cyclohexen-1-yl)piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(C2=CCCCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H31NO4/c1-5-23-16(21)19(15-9-7-6-8-10-15)11-13-20(14-12-19)17(22)24-18(2,3)4/h9H,5-8,10-14H2,1-4H3
InChIKeyVMOKCWPLHRRXPK-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.07
Rot. Bonds3

About 1-O-tert-butyl 4-O-ethyl 4-(cyclohexen-1-yl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-(cyclohexen-1-yl)piperidine-1,4-dicarboxylate (PubChem CID 23642770) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-(cyclohexen-1-yl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-(cyclohexen-1-yl)piperidine-1,4-dicarboxylate
PubChem CID23642770
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-(cyclohexen-1-yl)piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(C2=CCCCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H31NO4/c1-5-23-16(21)19(15-9-7-6-8-10-15)11-13-20(14-12-19)17(22)24-18(2,3)4/h9H,5-8,10-14H2,1-4H3
InChIKeyVMOKCWPLHRRXPK-UHFFFAOYSA-N
XLogP4.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-Dimethylethyl) 4-(2-cyclohexen-1-yl)-1,4-piperidinedicarboxylate
CID 21061042
4-(1-Methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 21061043
1-O-tert-butyl 4-O-ethyl 4-prop-2-enylpiperidine-1,4-dicarboxylate;2-ethylnonanoic acid
CID 69987011
1-Tert-butyl 4-ethyl 4-(2-methylenebutyl)piperidine-1,4-dicarboxylate
CID 86709503
1-Tert-butyl 4-ethyl 4-(2-cyclopropylallyl)piperidine-1,4-dicarboxylate
CID 86709507
Ethyl 3-((tert-butoxycarbonyl)(methyl)amino)-2-(cyclohex-1-en-1-yl)-2-methylpropanoate
CID 90358157
Tert-butyl 9-(3-ethoxy-3-oxopropylidene)-3-azaspiro[5.5]undecane-3-carboxylate
CID 118409204
2-[9-oxo-9-[(E)-3-pentyloct-3-enoxy]nonyl]dodecyl 1-methylpiperidine-4-carboxylate
CID 138598884
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)cyclohexen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141765134
1-O-tert-butyl 4-O-ethyl 4-[(2Z,3Z)-2-ethylidenehexa-3,5-dienyl]piperidine-1,4-dicarboxylate;ethane
CID 141884040
1-O-tert-butyl 4-O-ethyl 4-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidine-1,4-dicarboxylate;ethane
CID 141944033
1-O-tert-butyl 4-O-ethyl 4-(5-ethyl-3,5-dimethylhept-6-en-3-yl)piperidine-1,4-dicarboxylate
CID 144009062

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(cyclohexen-1-yl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(cyclohexen-1-yl)piperidine-1,4-dicarboxylate (CID 23642770) is 1-O-tert-butyl 4-O-ethyl 4-(cyclohexen-1-yl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-(cyclohexen-1-yl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-(cyclohexen-1-yl)piperidine-1,4-dicarboxylate is CCOC(=O)C1(C2=CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-(cyclohexen-1-yl)piperidine-1,4-dicarboxylate?
The InChIKey is VMOKCWPLHRRXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-5-23-16(21)19(15-9-7-6-8-10-15)11-13-20(14-12-19)17(22)24-18(2,3)4/h9H,5-8,10-14H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-(cyclohexen-1-yl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-(cyclohexen-1-yl)piperidine-1,4-dicarboxylate has a molecular weight of 337.46 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-(cyclohexen-1-yl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 23642770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).