methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate

C17H25NO4 — CID 141241691

IUPACmethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C17H25NO4/c1-20-15-7-6-13(11-16(15)21-2)8-10-18-9-4-5-14(12-18)17(19)22-3/h6-7,11,14H,4-5,8-10,12H2,1-3H3
InChIKeyXGTNKCBSJUMHLB-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.13
Rot. Bonds6

About methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate

methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate (PubChem CID 141241691) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate
PubChem CID141241691
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namemethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C17H25NO4/c1-20-15-7-6-13(11-16(15)21-2)8-10-18-9-4-5-14(12-18)17(19)22-3/h6-7,11,14H,4-5,8-10,12H2,1-3H3
InChIKeyXGTNKCBSJUMHLB-UHFFFAOYSA-N
XLogP2.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-1-(2-pyridin-4-ylethyl)piperidine-3-carboxylate
CID 79038488
1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 82256028
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 756481
methyl 1-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]piperidine-3-carboxylate
CID 112531591
3-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
CID 45199254
methyl 1-[2-(2-methylpyrazol-3-yl)ethyl]piperidine-3-carboxylate
CID 103014006
(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 93048464
methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
N-[3-(3,4-dimethoxyphenyl)propyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 46765225
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-piperidin-3-ylpiperidine
CID 167940329
ethyl (3S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014542

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate (CID 141241691) is methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate is COC(=O)C1CCCN(CCc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate?
The InChIKey is XGTNKCBSJUMHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-20-15-7-6-13(11-16(15)21-2)8-10-18-9-4-5-14(12-18)17(19)22-3/h6-7,11,14H,4-5,8-10,12H2,1-3H3.
What are the key properties of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate?
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 141241691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).