4-cyclohex-2-en-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C17H27NO4 — CID 21061042

IUPAC4-cyclohex-2-en-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C2C=CCCC2)CC1
InChIInChI=1S/C17H27NO4/c1-16(2,3)22-15(21)18-11-9-17(10-12-18,14(19)20)13-7-5-4-6-8-13/h5,7,13H,4,6,8-12H2,1-3H3,(H,19,20)
InChIKeyHTLBFAAKHUOONA-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.44
Rot. Bonds2

About 4-cyclohex-2-en-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

4-cyclohex-2-en-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 21061042) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-cyclohex-2-en-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-cyclohex-2-en-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID21061042
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name4-cyclohex-2-en-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C2C=CCCC2)CC1
InChIInChI=1S/C17H27NO4/c1-16(2,3)22-15(21)18-11-9-17(10-12-18,14(19)20)13-7-5-4-6-8-13/h5,7,13H,4,6,8-12H2,1-3H3,(H,19,20)
InChIKeyHTLBFAAKHUOONA-UHFFFAOYSA-N
XLogP3.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 21061043
1-Methyl-4-(1-methylcyclohex-2-en-1-yl)piperidine-4-carboxylic acid
CID 23388562
4-Cyclohex-2-en-1-yl-1-methylpiperidine-4-carboxylic acid
CID 23388586
2-[2-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pent-4-enoic acid
CID 57055169
3-Cyclohex-2-en-1-yl-8-(ethoxycarbonyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 58695815
[(1S,5R,6R)-6-{[(tert-butoxycarbonyl)(methyl)amino]methyl}-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid
CID 67200495
2-[(1R,5R,6R)-3-ethyl-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67200496
3-[(E)-but-2-enyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 67972545
3-But-2-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 67972548
1-O-tert-butyl 4-O-ethyl 4-prop-2-enylpiperidine-1,4-dicarboxylate;2-ethylnonanoic acid
CID 69987011
(2R)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pent-4-enoic acid
CID 70045734
2-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-4-spiro[3a,7a-dihydroindene-1,4'-piperidine]-1'-ylbutanoic acid
CID 71177558

Frequently Asked Questions

What is the IUPAC name of 4-cyclohex-2-en-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-cyclohex-2-en-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 21061042) is 4-cyclohex-2-en-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-cyclohex-2-en-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-cyclohex-2-en-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)(C2C=CCCC2)CC1.
What is the InChIKey of 4-cyclohex-2-en-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is HTLBFAAKHUOONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-16(2,3)22-15(21)18-11-9-17(10-12-18,14(19)20)13-7-5-4-6-8-13/h5,7,13H,4,6,8-12H2,1-3H3,(H,19,20).
What are the key properties of 4-cyclohex-2-en-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
4-cyclohex-2-en-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohex-2-en-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 21061042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).