ethyl 1-[(Z)-octadec-9-enoyl]-4-phenylpiperidine-4-carboxylate

C32H51NO3 — CID 70387140

IUPACethyl 1-[(Z)-octadec-9-enoyl]-4-phenylpiperidine-4-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(C(=O)OCC)(c2ccccc2)CC1
InChIInChI=1S/C32H51NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(34)33-27-25-32(26-28-33,31(35)36-4-2)29-22-19-18-20-23-29/h11-12,18-20,22-23H,3-10,13-17,21,24-28H2,1-2H3/b12-11-
InChIKeyYTHGNHRXCNBPGO-QXMHVHEDSA-N
MW497.76 g/mol
LogP8.15
Rot. Bonds18

About ethyl 1-[(Z)-octadec-9-enoyl]-4-phenylpiperidine-4-carboxylate

ethyl 1-[(Z)-octadec-9-enoyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 70387140) has the molecular formula C32H51NO3 and a molecular weight of 497.76 g/mol. Its IUPAC name is ethyl 1-[(Z)-octadec-9-enoyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-octadec-9-enoyl]-4-phenylpiperidine-4-carboxylate
PubChem CID70387140
Molecular FormulaC32H51NO3
Molecular Weight497.76 g/mol
Exact Mass497.39
IUPAC Nameethyl 1-[(Z)-octadec-9-enoyl]-4-phenylpiperidine-4-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(C(=O)OCC)(c2ccccc2)CC1
InChIInChI=1S/C32H51NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(34)33-27-25-32(26-28-33,31(35)36-4-2)29-22-19-18-20-23-29/h11-12,18-20,22-23H,3-10,13-17,21,24-28H2,1-2H3/b12-11-
InChIKeyYTHGNHRXCNBPGO-QXMHVHEDSA-N
XLogP8.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994
(9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one
CID 155622619
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
1-[5-oxo-5-(propylamino)pentanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168339
(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
CID 91705178
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036
ethyl 1-methyl-3-phenylpyrrolidine-3-carboxylate
CID 154105831
1-[5-(dimethylamino)-5-oxopentanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168522
(Z)-octadec-9-enoyl chloride;toluene
CID 175284175
[(E)-3-phenylprop-2-enyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 42976592

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-octadec-9-enoyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-octadec-9-enoyl]-4-phenylpiperidine-4-carboxylate (CID 70387140) is ethyl 1-[(Z)-octadec-9-enoyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-octadec-9-enoyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-octadec-9-enoyl]-4-phenylpiperidine-4-carboxylate is CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(C(=O)OCC)(c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[(Z)-octadec-9-enoyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is YTHGNHRXCNBPGO-QXMHVHEDSA-N. The full InChI is InChI=1S/C32H51NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(34)33-27-25-32(26-28-33,31(35)36-4-2)29-22-19-18-20-23-29/h11-12,18-20,22-23H,3-10,13-17,21,24-28H2,1-2H3/b12-11-.
What are the key properties of ethyl 1-[(Z)-octadec-9-enoyl]-4-phenylpiperidine-4-carboxylate?
ethyl 1-[(Z)-octadec-9-enoyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 497.76 g/mol, XLogP of 8.15, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-octadec-9-enoyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 70387140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).