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

C18H27NO4 — CID 2838021

IUPACethyl 1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1ccc(OC)c(C)c1OC
InChIInChI=1S/C18H27NO4/c1-5-23-18(20)15-8-6-7-11-19(15)12-14-9-10-16(21-3)13(2)17(14)22-4/h9-10,15H,5-8,11-12H2,1-4H3
InChIKeyYMXZZOJWIUZDAF-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.93
Rot. Bonds6

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

ethyl 1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine-2-carboxylate (PubChem CID 2838021) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine-2-carboxylate
PubChem CID2838021
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nameethyl 1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1ccc(OC)c(C)c1OC
InChIInChI=1S/C18H27NO4/c1-5-23-18(20)15-8-6-7-11-19(15)12-14-9-10-16(21-3)13(2)17(14)22-4/h9-10,15H,5-8,11-12H2,1-4H3
InChIKeyYMXZZOJWIUZDAF-UHFFFAOYSA-N
XLogP2.93
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidine-2-carboxylate
CID 2838370
ethyl (2S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 7446357
ethyl 1-[(3-bromo-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 78915187
1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998216
ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027038
ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 115539044
ethyl (2R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 792510
ethyl (2R)-1-[(2,4-difluorophenyl)methyl]piperidine-2-carboxylate
CID 763684
ethyl (2R)-1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylate
CID 6938215
ethyl (2S)-1-[(2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 764903
ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate
CID 115538699

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine-2-carboxylate (CID 2838021) is ethyl 1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1Cc1ccc(OC)c(C)c1OC.
What is the InChIKey of ethyl 1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine-2-carboxylate?
The InChIKey is YMXZZOJWIUZDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-23-18(20)15-8-6-7-11-19(15)12-14-9-10-16(21-3)13(2)17(14)22-4/h9-10,15H,5-8,11-12H2,1-4H3.
What are the key properties of ethyl 1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine-2-carboxylate?
ethyl 1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 2838021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).