methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate

C14H18N2O3 — CID 63663688

IUPACmethyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCC(=O)NC2)cc1
InChIInChI=1S/C14H18N2O3/c1-19-14(18)11-4-2-10(3-5-11)8-15-12-6-7-13(17)16-9-12/h2-5,12,15H,6-9H2,1H3,(H,16,17)
InChIKeyOMTOISOQUXGORG-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.84
Rot. Bonds4

About methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate

methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate (PubChem CID 63663688) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate
PubChem CID63663688
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCC(=O)NC2)cc1
InChIInChI=1S/C14H18N2O3/c1-19-14(18)11-4-2-10(3-5-11)8-15-12-6-7-13(17)16-9-12/h2-5,12,15H,6-9H2,1H3,(H,16,17)
InChIKeyOMTOISOQUXGORG-UHFFFAOYSA-N
XLogP0.84
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[[(6-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylate
CID 55246254
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
(5R)-5-[[4-(4-methoxyphenoxy)phenyl]methylamino]piperidin-2-one
CID 97351119
N'-hydroxy-4-[[(6-oxopiperidin-3-yl)amino]methyl]benzenecarboximidamide
CID 77027848
5-(pyridin-4-ylmethylamino)piperidin-2-one
CID 63378640
methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate
CID 78981862
methyl 4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzoate
CID 103656733
methyl 4-[(oxan-4-ylamino)methyl]benzoate
CID 43609902
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
methyl 4-[(thiolan-3-ylamino)methyl]benzoate
CID 103923433
5-[(3-fluoro-4-methylphenyl)methylamino]piperidin-2-one
CID 63661374
5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]piperidin-2-one
CID 63378779

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate (CID 63663688) is methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNC2CCC(=O)NC2)cc1.
What is the InChIKey of methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate?
The InChIKey is OMTOISOQUXGORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-19-14(18)11-4-2-10(3-5-11)8-15-12-6-7-13(17)16-9-12/h2-5,12,15H,6-9H2,1H3,(H,16,17).
What are the key properties of methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate?
methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate has a molecular weight of 262.31 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate is sourced from PubChem (CID 63663688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).