ethyl 3-[(3-chlorophenyl)methyl]-1-pent-4-enoylpiperidine-3-carboxylate

C20H26ClNO3 — CID 23724063

IUPACethyl 3-[(3-chlorophenyl)methyl]-1-pent-4-enoylpiperidine-3-carboxylate
SMILESC=CCCC(=O)N1CCCC(Cc2cccc(Cl)c2)(C(=O)OCC)C1
InChIInChI=1S/C20H26ClNO3/c1-3-5-10-18(23)22-12-7-11-20(15-22,19(24)25-4-2)14-16-8-6-9-17(21)13-16/h3,6,8-9,13H,1,4-5,7,10-12,14-15H2,2H3
InChIKeyMCUSBROGMVMAKB-UHFFFAOYSA-N
MW363.89 g/mol
LogP4.02
Rot. Bonds7

About ethyl 3-[(3-chlorophenyl)methyl]-1-pent-4-enoylpiperidine-3-carboxylate

ethyl 3-[(3-chlorophenyl)methyl]-1-pent-4-enoylpiperidine-3-carboxylate (PubChem CID 23724063) has the molecular formula C20H26ClNO3 and a molecular weight of 363.89 g/mol. Its IUPAC name is ethyl 3-[(3-chlorophenyl)methyl]-1-pent-4-enoylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorophenyl)methyl]-1-pent-4-enoylpiperidine-3-carboxylate
PubChem CID23724063
Molecular FormulaC20H26ClNO3
Molecular Weight363.89 g/mol
Exact Mass363.16
IUPAC Nameethyl 3-[(3-chlorophenyl)methyl]-1-pent-4-enoylpiperidine-3-carboxylate
SMILESC=CCCC(=O)N1CCCC(Cc2cccc(Cl)c2)(C(=O)OCC)C1
InChIInChI=1S/C20H26ClNO3/c1-3-5-10-18(23)22-12-7-11-20(15-22,19(24)25-4-2)14-16-8-6-9-17(21)13-16/h3,6,8-9,13H,1,4-5,7,10-12,14-15H2,2H3
InChIKeyMCUSBROGMVMAKB-UHFFFAOYSA-N
XLogP4.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 54.02
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

(3S,4S)-Methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10355644
Methyl (3R,4R)-4-(4-chlorophenyl)-1-methyl-3-piperidinecarboxylate
CID 12972671
Methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10015831
(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid methyl ester
CID 10333222
(3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid methyl ester
CID 12972672
Ethyl 3-(3-chlorobenzyl)-1-[3-(methylthio)propanoyl]-3-piperidinecarboxylate
CID 23723394
(3S,4S)-methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-3-carboxylate
CID 44429174
methyl (3S,5R)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 46877973
Ethyl 1-(3-phenylpropanoyl)piperidine-3-carboxylate
CID 2905874
Ethyl 1-(3-phenylbutanoyl)-3-piperidinecarboxylate
CID 2914344
Ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-3-carboxylate
CID 2963116
Ethyl 1-[3-(4-chlorophenyl)acryloyl]-3-piperidinecarboxylate
CID 5737579

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-pent-4-enoylpiperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-pent-4-enoylpiperidine-3-carboxylate (CID 23724063) is ethyl 3-[(3-chlorophenyl)methyl]-1-pent-4-enoylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chlorophenyl)methyl]-1-pent-4-enoylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(3-chlorophenyl)methyl]-1-pent-4-enoylpiperidine-3-carboxylate is C=CCCC(=O)N1CCCC(Cc2cccc(Cl)c2)(C(=O)OCC)C1.
What is the InChIKey of ethyl 3-[(3-chlorophenyl)methyl]-1-pent-4-enoylpiperidine-3-carboxylate?
The InChIKey is MCUSBROGMVMAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO3/c1-3-5-10-18(23)22-12-7-11-20(15-22,19(24)25-4-2)14-16-8-6-9-17(21)13-16/h3,6,8-9,13H,1,4-5,7,10-12,14-15H2,2H3.
What are the key properties of ethyl 3-[(3-chlorophenyl)methyl]-1-pent-4-enoylpiperidine-3-carboxylate?
ethyl 3-[(3-chlorophenyl)methyl]-1-pent-4-enoylpiperidine-3-carboxylate has a molecular weight of 363.89 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chlorophenyl)methyl]-1-pent-4-enoylpiperidine-3-carboxylate is sourced from PubChem (CID 23724063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).