methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate

C15H21NO3 — CID 98870833

IUPACmethyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CC[C@@H](C)[C@H](O)C1
InChIInChI=1S/C15H21NO3/c1-11-7-8-16(10-14(11)17)9-12-5-3-4-6-13(12)15(18)19-2/h3-6,11,14,17H,7-10H2,1-2H3/t11-,14-/m1/s1
InChIKeyVCBBIMYGAMXTRU-BXUZGUMPSA-N
MW263.34 g/mol
LogP1.68
Rot. Bonds3

About methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate

methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate (PubChem CID 98870833) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate
PubChem CID98870833
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CC[C@@H](C)[C@H](O)C1
InChIInChI=1S/C15H21NO3/c1-11-7-8-16(10-14(11)17)9-12-5-3-4-6-13(12)15(18)19-2/h3-6,11,14,17H,7-10H2,1-2H3/t11-,14-/m1/s1
InChIKeyVCBBIMYGAMXTRU-BXUZGUMPSA-N
XLogP1.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
CID 82969270
methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
CID 53256226
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171
methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate
CID 82958884
methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate
CID 82957081
methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride
CID 74889914
methyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate
CID 82958535
methyl 2-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzoate
CID 82969504
methyl 2-[2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]acetate
CID 102676457
1-benzyl-4-methylpiperidin-3-ol;methanesulfonic acid
CID 87886924

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate (CID 98870833) is methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate is COC(=O)c1ccccc1CN1CC[C@@H](C)[C@H](O)C1.
What is the InChIKey of methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate?
The InChIKey is VCBBIMYGAMXTRU-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-7-8-16(10-14(11)17)9-12-5-3-4-6-13(12)15(18)19-2/h3-6,11,14,17H,7-10H2,1-2H3/t11-,14-/m1/s1.
What are the key properties of methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate?
methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate has a molecular weight of 263.34 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 98870833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).