ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

C24H33NO3 — CID 45238431

IUPACethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C2CC=CCC2)CC1
InChIInChI=1S/C24H33NO3/c1-2-28-23(27)24(15-9-12-20-10-5-3-6-11-20)16-18-25(19-17-24)22(26)21-13-7-4-8-14-21/h3-7,10-11,21H,2,8-9,12-19H2,1H3
InChIKeyJGBNNUIXGYXZRD-UHFFFAOYSA-N
MW383.53 g/mol
LogP4.54
Rot. Bonds7

About ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate (PubChem CID 45238431) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
PubChem CID45238431
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Nameethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C2CC=CCC2)CC1
InChIInChI=1S/C24H33NO3/c1-2-28-23(27)24(15-9-12-20-10-5-3-6-11-20)16-18-25(19-17-24)22(26)21-13-7-4-8-14-21/h3-7,10-11,21H,2,8-9,12-19H2,1H3
InChIKeyJGBNNUIXGYXZRD-UHFFFAOYSA-N
XLogP4.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 25487830
ethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 42591640
ethyl 1-(oxolane-3-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 45190006
ethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 30704717
ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate
CID 25386680
ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 25450718
ethyl 1-(5-methoxyfuran-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 42527197
ethyl 1-cyclobutyl-4-(2-phenylethyl)piperidine-4-carboxylate
CID 26333828
ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42384189
ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate
CID 159021181
cyclohex-3-en-1-yl-(4-phenylmethoxypiperidin-1-yl)methanone
CID 86913113
ethyl (3R)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 95220722

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate (CID 45238431) is ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate is CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C2CC=CCC2)CC1.
What is the InChIKey of ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate?
The InChIKey is JGBNNUIXGYXZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3/c1-2-28-23(27)24(15-9-12-20-10-5-3-6-11-20)16-18-25(19-17-24)22(26)21-13-7-4-8-14-21/h3-7,10-11,21H,2,8-9,12-19H2,1H3.
What are the key properties of ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate?
ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate has a molecular weight of 383.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate is sourced from PubChem (CID 45238431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).