ethyl 1-[(4-propan-2-ylphenyl)methyl]piperidine-2-carboxylate

C18H27NO2 — CID 3116746

IUPACethyl 1-[(4-propan-2-ylphenyl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C18H27NO2/c1-4-21-18(20)17-7-5-6-12-19(17)13-15-8-10-16(11-9-15)14(2)3/h8-11,14,17H,4-7,12-13H2,1-3H3
InChIKeyJGADOBIXRVNWFJ-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.73
Rot. Bonds5

About ethyl 1-[(4-propan-2-ylphenyl)methyl]piperidine-2-carboxylate

ethyl 1-[(4-propan-2-ylphenyl)methyl]piperidine-2-carboxylate (PubChem CID 3116746) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl 1-[(4-propan-2-ylphenyl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-propan-2-ylphenyl)methyl]piperidine-2-carboxylate
PubChem CID3116746
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethyl 1-[(4-propan-2-ylphenyl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C18H27NO2/c1-4-21-18(20)17-7-5-6-12-19(17)13-15-8-10-16(11-9-15)14(2)3/h8-11,14,17H,4-7,12-13H2,1-3H3
InChIKeyJGADOBIXRVNWFJ-UHFFFAOYSA-N
XLogP3.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-propan-2-ylphenyl)methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[(4-propan-2-ylphenyl)methyl]piperidine-2-carboxylate (CID 3116746) is ethyl 1-[(4-propan-2-ylphenyl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(4-propan-2-ylphenyl)methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(4-propan-2-ylphenyl)methyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1Cc1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 1-[(4-propan-2-ylphenyl)methyl]piperidine-2-carboxylate?
The InChIKey is JGADOBIXRVNWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-21-18(20)17-7-5-6-12-19(17)13-15-8-10-16(11-9-15)14(2)3/h8-11,14,17H,4-7,12-13H2,1-3H3.
What are the key properties of ethyl 1-[(4-propan-2-ylphenyl)methyl]piperidine-2-carboxylate?
ethyl 1-[(4-propan-2-ylphenyl)methyl]piperidine-2-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-propan-2-ylphenyl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 3116746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).