methyl 4-[1-[(5-methoxy-2-methylphenyl)methyl]piperidin-4-yl]oxane-4-carboxylate

C21H31NO4 — CID 166271358

IUPACmethyl 4-[1-[(5-methoxy-2-methylphenyl)methyl]piperidin-4-yl]oxane-4-carboxylate
SMILESCOC(=O)C1(C2CCN(Cc3cc(OC)ccc3C)CC2)CCOCC1
InChIInChI=1S/C21H31NO4/c1-16-4-5-19(24-2)14-17(16)15-22-10-6-18(7-11-22)21(20(23)25-3)8-12-26-13-9-21/h4-5,14,18H,6-13,15H2,1-3H3
InChIKeyUWPICSUFJCUOOP-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.19
Rot. Bonds5

About methyl 4-[1-[(5-methoxy-2-methylphenyl)methyl]piperidin-4-yl]oxane-4-carboxylate

methyl 4-[1-[(5-methoxy-2-methylphenyl)methyl]piperidin-4-yl]oxane-4-carboxylate (PubChem CID 166271358) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is methyl 4-[1-[(5-methoxy-2-methylphenyl)methyl]piperidin-4-yl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[(5-methoxy-2-methylphenyl)methyl]piperidin-4-yl]oxane-4-carboxylate
PubChem CID166271358
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Namemethyl 4-[1-[(5-methoxy-2-methylphenyl)methyl]piperidin-4-yl]oxane-4-carboxylate
SMILESCOC(=O)C1(C2CCN(Cc3cc(OC)ccc3C)CC2)CCOCC1
InChIInChI=1S/C21H31NO4/c1-16-4-5-19(24-2)14-17(16)15-22-10-6-18(7-11-22)21(20(23)25-3)8-12-26-13-9-21/h4-5,14,18H,6-13,15H2,1-3H3
InChIKeyUWPICSUFJCUOOP-UHFFFAOYSA-N
XLogP3.19
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methoxy-2-(morpholin-4-ylmethyl)benzoate
CID 67322163
[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 2187036
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 65322924
N-[[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 103917998
2-(2,5-dimethoxyphenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]acetamide
CID 78901882
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 65322923
1-[(2,4-dimethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
CID 3912331
[2-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]oxy-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 25461351
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxan-4-ylmethyl)urea
CID 138041433
1-[(2,4-dimethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 1071362
1-[(2,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 1071363
N-[[(3R)-2,9-dioxaspiro[5.5]undecan-3-yl]methyl]-2-(4-methoxy-2-methylphenyl)acetamide
CID 164635535

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(5-methoxy-2-methylphenyl)methyl]piperidin-4-yl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[1-[(5-methoxy-2-methylphenyl)methyl]piperidin-4-yl]oxane-4-carboxylate (CID 166271358) is methyl 4-[1-[(5-methoxy-2-methylphenyl)methyl]piperidin-4-yl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[1-[(5-methoxy-2-methylphenyl)methyl]piperidin-4-yl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[1-[(5-methoxy-2-methylphenyl)methyl]piperidin-4-yl]oxane-4-carboxylate is COC(=O)C1(C2CCN(Cc3cc(OC)ccc3C)CC2)CCOCC1.
What is the InChIKey of methyl 4-[1-[(5-methoxy-2-methylphenyl)methyl]piperidin-4-yl]oxane-4-carboxylate?
The InChIKey is UWPICSUFJCUOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-16-4-5-19(24-2)14-17(16)15-22-10-6-18(7-11-22)21(20(23)25-3)8-12-26-13-9-21/h4-5,14,18H,6-13,15H2,1-3H3.
What are the key properties of methyl 4-[1-[(5-methoxy-2-methylphenyl)methyl]piperidin-4-yl]oxane-4-carboxylate?
methyl 4-[1-[(5-methoxy-2-methylphenyl)methyl]piperidin-4-yl]oxane-4-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(5-methoxy-2-methylphenyl)methyl]piperidin-4-yl]oxane-4-carboxylate is sourced from PubChem (CID 166271358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).