tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate

C17H22ClNO4 — CID 66758561

IUPACtert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate
SMILESCOC1(c2ccc(Cl)cc2)CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C17H22ClNO4/c1-16(2,3)23-15(21)19-10-9-17(22-4,14(20)11-19)12-5-7-13(18)8-6-12/h5-8H,9-11H2,1-4H3
InChIKeyGWMAJJBFHLPRRX-UHFFFAOYSA-N
MW339.82 g/mol
LogP3.39
Rot. Bonds2

About tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate

tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate (PubChem CID 66758561) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate
PubChem CID66758561
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Nametert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate
SMILESCOC1(c2ccc(Cl)cc2)CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C17H22ClNO4/c1-16(2,3)23-15(21)19-10-9-17(22-4,14(20)11-19)12-5-7-13(18)8-6-12/h5-8H,9-11H2,1-4H3
InChIKeyGWMAJJBFHLPRRX-UHFFFAOYSA-N
XLogP3.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid
CID 16658019
tert-butyl 4-(4-chlorophenyl)-3-ethyl-4-hydroxypiperidine-1-carboxylate
CID 66757895
tert-butyl 4-(5-chloro-2-methoxyphenyl)-4-methoxypiperidine-1-carboxylate
CID 58772528
tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 141120401
tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256002
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate
CID 71512172
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 70883065
tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate
CID 67126823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate (CID 66758561) is tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate is COC1(c2ccc(Cl)cc2)CCN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate?
The InChIKey is GWMAJJBFHLPRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-16(2,3)23-15(21)19-10-9-17(22-4,14(20)11-19)12-5-7-13(18)8-6-12/h5-8H,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate?
tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 66758561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).