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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).