ethyl 4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidine-1-carboxylate

C17H18ClNO2 — CID 155535886

IUPACethyl 4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=CC#Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H18ClNO2/c1-2-21-17(20)19-11-9-14(10-12-19)5-3-6-15-7-4-8-16(18)13-15/h4-5,7-8,13H,2,9-12H2,1H3
InChIKeyDQAANNFMBDRCGQ-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.87
Rot. Bonds1

About ethyl 4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidine-1-carboxylate

ethyl 4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidine-1-carboxylate (PubChem CID 155535886) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is ethyl 4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidine-1-carboxylate
PubChem CID155535886
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Nameethyl 4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=CC#Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H18ClNO2/c1-2-21-17(20)19-11-9-14(10-12-19)5-3-6-15-7-4-8-16(18)13-15/h4-5,7-8,13H,2,9-12H2,1H3
InChIKeyDQAANNFMBDRCGQ-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidine-1-carboxylate (CID 155535886) is ethyl 4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidine-1-carboxylate is CCOC(=O)N1CCC(=CC#Cc2cccc(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidine-1-carboxylate?
The InChIKey is DQAANNFMBDRCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-2-21-17(20)19-11-9-14(10-12-19)5-3-6-15-7-4-8-16(18)13-15/h4-5,7-8,13H,2,9-12H2,1H3.
What are the key properties of ethyl 4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidine-1-carboxylate?
ethyl 4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidine-1-carboxylate has a molecular weight of 303.79 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidine-1-carboxylate is sourced from PubChem (CID 155535886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).