tert-butyl (6S)-2-(4-chlorobutyl)-6-(3,4-dimethoxyphenyl)-4-oxopiperidine-1-carboxylate

C22H32ClNO5 — CID 134954752

IUPACtert-butyl (6S)-2-(4-chlorobutyl)-6-(3,4-dimethoxyphenyl)-4-oxopiperidine-1-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)CC(CCCCCl)N2C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C22H32ClNO5/c1-22(2,3)29-21(26)24-16(8-6-7-11-23)13-17(25)14-18(24)15-9-10-19(27-4)20(12-15)28-5/h9-10,12,16,18H,6-8,11,13-14H2,1-5H3/t16?,18-/m0/s1
InChIKeyHAELCBQDYLNOKF-DAFXYXGESA-N
MW425.95 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl (6S)-2-(4-chlorobutyl)-6-(3,4-dimethoxyphenyl)-4-oxopiperidine-1-carboxylate

tert-butyl (6S)-2-(4-chlorobutyl)-6-(3,4-dimethoxyphenyl)-4-oxopiperidine-1-carboxylate (PubChem CID 134954752) has the molecular formula C22H32ClNO5 and a molecular weight of 425.95 g/mol. Its IUPAC name is tert-butyl (6S)-2-(4-chlorobutyl)-6-(3,4-dimethoxyphenyl)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-2-(4-chlorobutyl)-6-(3,4-dimethoxyphenyl)-4-oxopiperidine-1-carboxylate
PubChem CID134954752
Molecular FormulaC22H32ClNO5
Molecular Weight425.95 g/mol
Exact Mass425.20
IUPAC Nametert-butyl (6S)-2-(4-chlorobutyl)-6-(3,4-dimethoxyphenyl)-4-oxopiperidine-1-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)CC(CCCCCl)N2C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C22H32ClNO5/c1-22(2,3)29-21(26)24-16(8-6-7-11-23)13-17(25)14-18(24)15-9-10-19(27-4)20(12-15)28-5/h9-10,12,16,18H,6-8,11,13-14H2,1-5H3/t16?,18-/m0/s1
InChIKeyHAELCBQDYLNOKF-DAFXYXGESA-N
XLogP5.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.95
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-chlorobutyl)-2-(3,4-dimethoxyphenyl)-2,3-dihydropyridin-4-one
CID 24750850
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
tert-butyl 2-butyl-6-methyl-4-oxopiperidine-1-carboxylate
CID 42645909
tert-butyl 2-[4-(chloromethyl)-3-methoxyphenyl]pyrrolidine-1-carboxylate
CID 165370801
tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 95566662
tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 73173860
tert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate
CID 53232628
tert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 51031359
tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3,3-di(propan-2-yl)pyrrolidine-1-carboxylate
CID 77263227
tert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68803265
N-(5-chloropentyl)-3,4-dimethoxy-N-methylbenzamide
CID 107205814
tert-butyl (3S,4S)-4-(3-butoxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 118927990

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-2-(4-chlorobutyl)-6-(3,4-dimethoxyphenyl)-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (6S)-2-(4-chlorobutyl)-6-(3,4-dimethoxyphenyl)-4-oxopiperidine-1-carboxylate (CID 134954752) is tert-butyl (6S)-2-(4-chlorobutyl)-6-(3,4-dimethoxyphenyl)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (6S)-2-(4-chlorobutyl)-6-(3,4-dimethoxyphenyl)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (6S)-2-(4-chlorobutyl)-6-(3,4-dimethoxyphenyl)-4-oxopiperidine-1-carboxylate is COc1ccc([C@@H]2CC(=O)CC(CCCCCl)N2C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl (6S)-2-(4-chlorobutyl)-6-(3,4-dimethoxyphenyl)-4-oxopiperidine-1-carboxylate?
The InChIKey is HAELCBQDYLNOKF-DAFXYXGESA-N. The full InChI is InChI=1S/C22H32ClNO5/c1-22(2,3)29-21(26)24-16(8-6-7-11-23)13-17(25)14-18(24)15-9-10-19(27-4)20(12-15)28-5/h9-10,12,16,18H,6-8,11,13-14H2,1-5H3/t16?,18-/m0/s1.
What are the key properties of tert-butyl (6S)-2-(4-chlorobutyl)-6-(3,4-dimethoxyphenyl)-4-oxopiperidine-1-carboxylate?
tert-butyl (6S)-2-(4-chlorobutyl)-6-(3,4-dimethoxyphenyl)-4-oxopiperidine-1-carboxylate has a molecular weight of 425.95 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-2-(4-chlorobutyl)-6-(3,4-dimethoxyphenyl)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 134954752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).