ethyl 1-(3-phenylbutyl)piperidine-3-carboxylate

C18H27NO2 — CID 2845640

IUPACethyl 1-(3-phenylbutyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCC(C)c2ccccc2)C1
InChIInChI=1S/C18H27NO2/c1-3-21-18(20)17-10-7-12-19(14-17)13-11-15(2)16-8-5-4-6-9-16/h4-6,8-9,15,17H,3,7,10-14H2,1-2H3
InChIKeyBDNVMTUHBXMNIJ-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.46
Rot. Bonds6

About ethyl 1-(3-phenylbutyl)piperidine-3-carboxylate

ethyl 1-(3-phenylbutyl)piperidine-3-carboxylate (PubChem CID 2845640) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl 1-(3-phenylbutyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-phenylbutyl)piperidine-3-carboxylate
PubChem CID2845640
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethyl 1-(3-phenylbutyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCC(C)c2ccccc2)C1
InChIInChI=1S/C18H27NO2/c1-3-21-18(20)17-10-7-12-19(14-17)13-11-15(2)16-8-5-4-6-9-16/h4-6,8-9,15,17H,3,7,10-14H2,1-2H3
InChIKeyBDNVMTUHBXMNIJ-UHFFFAOYSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-phenylbutyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-phenylbutyl)piperidine-3-carboxylate (CID 2845640) is ethyl 1-(3-phenylbutyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-phenylbutyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-phenylbutyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(CCC(C)c2ccccc2)C1.
What is the InChIKey of ethyl 1-(3-phenylbutyl)piperidine-3-carboxylate?
The InChIKey is BDNVMTUHBXMNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-21-18(20)17-10-7-12-19(14-17)13-11-15(2)16-8-5-4-6-9-16/h4-6,8-9,15,17H,3,7,10-14H2,1-2H3.
What are the key properties of ethyl 1-(3-phenylbutyl)piperidine-3-carboxylate?
ethyl 1-(3-phenylbutyl)piperidine-3-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-phenylbutyl)piperidine-3-carboxylate is sourced from PubChem (CID 2845640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).