methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate

C15H21NO2 — CID 782095

IUPACmethyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C15H21NO2/c1-12-4-3-9-16(10-12)11-13-5-7-14(8-6-13)15(17)18-2/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m1/s1
InChIKeySNPKAJRSAVLKOE-GFCCVEGCSA-N
MW247.34 g/mol
LogP2.71
Rot. Bonds3

About methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate

methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate (PubChem CID 782095) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
PubChem CID782095
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C15H21NO2/c1-12-4-3-9-16(10-12)11-13-5-7-14(8-6-13)15(17)18-2/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m1/s1
InChIKeySNPKAJRSAVLKOE-GFCCVEGCSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate
CID 46474036
4-[(3-methylpiperidin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 43885844
1-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]ethanone
CID 142372799
2-[1-[(4-methoxycarbonylphenyl)methyl]piperidin-3-yl]acetic acid
CID 65060247
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
CID 102766941
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-prop-2-enylbenzamide
CID 93490121
4-[(3-methylpiperidin-1-yl)methyl]-N-prop-2-enylbenzamide
CID 43918543

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate (CID 782095) is methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1.
What is the InChIKey of methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate?
The InChIKey is SNPKAJRSAVLKOE-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-4-3-9-16(10-12)11-13-5-7-14(8-6-13)15(17)18-2/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate?
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate has a molecular weight of 247.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 782095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).