tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate

C18H27NO4 — CID 102390009

IUPACtert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc(C2CCCCN2C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C18H27NO4/c1-18(2,3)23-17(20)19-11-7-6-8-14(19)13-9-10-15(21-4)16(12-13)22-5/h9-10,12,14H,6-8,11H2,1-5H3
InChIKeyMXHHRPRVUMCTRO-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate

tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate (PubChem CID 102390009) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
PubChem CID102390009
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc(C2CCCCN2C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C18H27NO4/c1-18(2,3)23-17(20)19-11-7-6-8-14(19)13-9-10-15(21-4)16(12-13)22-5/h9-10,12,14H,6-8,11H2,1-5H3
InChIKeyMXHHRPRVUMCTRO-UHFFFAOYSA-N
XLogP4.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(3,4-dimethoxyphenyl)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

tert-butyl 2-[4-(chloromethyl)-3-methoxyphenyl]pyrrolidine-1-carboxylate
CID 165370801
tert-butyl 2-(4-amino-3-fluorophenyl)piperidine-1-carboxylate
CID 83404783
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate
CID 170718458
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960
2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120974677
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate (CID 102390009) is tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate is COc1ccc(C2CCCCN2C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate?
The InChIKey is MXHHRPRVUMCTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-18(2,3)23-17(20)19-11-7-6-8-14(19)13-9-10-15(21-4)16(12-13)22-5/h9-10,12,14H,6-8,11H2,1-5H3.
What are the key properties of tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate?
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 102390009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).