methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate

C16H21NO4 — CID 121091427

IUPACmethyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate
SMILESCOCC1CCN(C(=O)c2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C16H21NO4/c1-20-11-12-7-9-17(10-8-12)15(18)13-3-5-14(6-4-13)16(19)21-2/h3-6,12H,7-11H2,1-2H3
InChIKeyGZRIVUDWLABSNB-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.97
Rot. Bonds4

About methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate

methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate (PubChem CID 121091427) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate
PubChem CID121091427
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate
SMILESCOCC1CCN(C(=O)c2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C16H21NO4/c1-20-11-12-7-9-17(10-8-12)15(18)13-3-5-14(6-4-13)16(19)21-2/h3-6,12H,7-11H2,1-2H3
InChIKeyGZRIVUDWLABSNB-UHFFFAOYSA-N
XLogP1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate
CID 60579417
2-[4-[4-(methoxymethyl)piperidine-1-carbonyl]phenoxy]acetamide
CID 119129466
[4-(3-hydroxyprop-1-ynyl)phenyl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63978268
methyl 4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzoate
CID 36801576
methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate
CID 122137060
(3-chlorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 110869857
[3-(methoxymethyl)pyrrolidin-1-yl]-[4-(propylamino)phenyl]methanone
CID 64583564
methyl 4-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111735073
methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 155503093
[4-(methoxymethyl)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546036
(3,5-difluoro-4-hydrazinylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63978081
6-[4-(methoxymethyl)piperidine-1-carbonyl]pyridine-3-carbothioamide
CID 63980352

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate (CID 121091427) is methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate is COCC1CCN(C(=O)c2ccc(C(=O)OC)cc2)CC1.
What is the InChIKey of methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate?
The InChIKey is GZRIVUDWLABSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-11-12-7-9-17(10-8-12)15(18)13-3-5-14(6-4-13)16(19)21-2/h3-6,12H,7-11H2,1-2H3.
What are the key properties of methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate?
methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate has a molecular weight of 291.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 121091427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).