methyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate

C17H20BrNO4 — CID 102431225

IUPACmethyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC[C@@H]1C#Cc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C17H20BrNO4/c1-21-15-10-12(14(18)11-16(15)22-2)7-8-13-6-4-5-9-19(13)17(20)23-3/h10-11,13H,4-6,9H2,1-3H3/t13-/m1/s1
InChIKeyJCBYFQZEQUPCSK-CYBMUJFWSA-N
MW382.25 g/mol
LogP3.44
Rot. Bonds2

About methyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate

methyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate (PubChem CID 102431225) has the molecular formula C17H20BrNO4 and a molecular weight of 382.25 g/mol. Its IUPAC name is methyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate
PubChem CID102431225
Molecular FormulaC17H20BrNO4
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Namemethyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC[C@@H]1C#Cc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C17H20BrNO4/c1-21-15-10-12(14(18)11-16(15)22-2)7-8-13-6-4-5-9-19(13)17(20)23-3/h10-11,13H,4-6,9H2,1-3H3/t13-/m1/s1
InChIKeyJCBYFQZEQUPCSK-CYBMUJFWSA-N
XLogP3.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-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

Related Compounds

methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11253195
2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid
CID 126739933
2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile
CID 117453047
tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate
CID 130758631
(2S)-N-(5-bromo-2-methoxyphenyl)-2-ethylpiperidine-1-carboxamide
CID 97313947
N-(2-bromo-4,5-dimethoxyphenyl)-3-hydroxypiperidine-1-carboxamide
CID 60569756
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-3,5-dimethoxyphenyl)methanone
CID 51231649
ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11042949
(5-bromo-4-cyano-2-methoxyphenyl) acetate
CID 4173681
(2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 172646588
N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 112995523
1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 77041871

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate?
The IUPAC name of methyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate (CID 102431225) is methyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate is COC(=O)N1CCCC[C@@H]1C#Cc1cc(OC)c(OC)cc1Br.
What is the InChIKey of methyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate?
The InChIKey is JCBYFQZEQUPCSK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20BrNO4/c1-21-15-10-12(14(18)11-16(15)22-2)7-8-13-6-4-5-9-19(13)17(20)23-3/h10-11,13H,4-6,9H2,1-3H3/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate?
methyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate has a molecular weight of 382.25 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 102431225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).