tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate

C18H24ClNO3 — CID 68676536

IUPACtert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H24ClNO3/c1-18(2,3)23-17(22)20-9-7-13(8-10-20)11-16(21)14-5-4-6-15(19)12-14/h4-6,12-13H,7-11H2,1-3H3
InChIKeyJKMZCWWWGDGWPH-UHFFFAOYSA-N
MW337.85 g/mol
LogP4.56
Rot. Bonds3

About tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 68676536) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
PubChem CID68676536
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Nametert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H24ClNO3/c1-18(2,3)23-17(22)20-9-7-13(8-10-20)11-16(21)14-5-4-6-15(19)12-14/h4-6,12-13H,7-11H2,1-3H3
InChIKeyJKMZCWWWGDGWPH-UHFFFAOYSA-N
XLogP4.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 137373276
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tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
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tert-butyl 4-[(3-chlorophenyl)methylsulfanylamino]piperidine-1-carboxylate
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tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
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tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate (CID 68676536) is tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is JKMZCWWWGDGWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-18(2,3)23-17(22)20-9-7-13(8-10-20)11-16(21)14-5-4-6-15(19)12-14/h4-6,12-13H,7-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 337.85 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68676536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).