butyl 3-[2-(3-chlorophenyl)oxiran-2-yl]piperidine-1-carboxylate

C18H24ClNO3 — CID 87846958

IUPACbutyl 3-[2-(3-chlorophenyl)oxiran-2-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(C2(c3cccc(Cl)c3)CO2)C1
InChIInChI=1S/C18H24ClNO3/c1-2-3-10-22-17(21)20-9-5-7-15(12-20)18(13-23-18)14-6-4-8-16(19)11-14/h4,6,8,11,15H,2-3,5,7,9-10,12-13H2,1H3
InChIKeyBIZBCIGVNPDWFW-UHFFFAOYSA-N
MW337.85 g/mol
LogP4.21
Rot. Bonds5

About butyl 3-[2-(3-chlorophenyl)oxiran-2-yl]piperidine-1-carboxylate

butyl 3-[2-(3-chlorophenyl)oxiran-2-yl]piperidine-1-carboxylate (PubChem CID 87846958) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is butyl 3-[2-(3-chlorophenyl)oxiran-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[2-(3-chlorophenyl)oxiran-2-yl]piperidine-1-carboxylate
PubChem CID87846958
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Namebutyl 3-[2-(3-chlorophenyl)oxiran-2-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(C2(c3cccc(Cl)c3)CO2)C1
InChIInChI=1S/C18H24ClNO3/c1-2-3-10-22-17(21)20-9-5-7-15(12-20)18(13-23-18)14-6-4-8-16(19)11-14/h4,6,8,11,15H,2-3,5,7,9-10,12-13H2,1H3
InChIKeyBIZBCIGVNPDWFW-UHFFFAOYSA-N
XLogP4.21
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-(3-chlorophenyl)oxiran-2-yl]piperidine-1-carboxylate?
The IUPAC name of butyl 3-[2-(3-chlorophenyl)oxiran-2-yl]piperidine-1-carboxylate (CID 87846958) is butyl 3-[2-(3-chlorophenyl)oxiran-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 3-[2-(3-chlorophenyl)oxiran-2-yl]piperidine-1-carboxylate?
The canonical SMILES for butyl 3-[2-(3-chlorophenyl)oxiran-2-yl]piperidine-1-carboxylate is CCCCOC(=O)N1CCCC(C2(c3cccc(Cl)c3)CO2)C1.
What is the InChIKey of butyl 3-[2-(3-chlorophenyl)oxiran-2-yl]piperidine-1-carboxylate?
The InChIKey is BIZBCIGVNPDWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-2-3-10-22-17(21)20-9-5-7-15(12-20)18(13-23-18)14-6-4-8-16(19)11-14/h4,6,8,11,15H,2-3,5,7,9-10,12-13H2,1H3.
What are the key properties of butyl 3-[2-(3-chlorophenyl)oxiran-2-yl]piperidine-1-carboxylate?
butyl 3-[2-(3-chlorophenyl)oxiran-2-yl]piperidine-1-carboxylate has a molecular weight of 337.85 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2-(3-chlorophenyl)oxiran-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 87846958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).