methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate

C13H17NO3 — CID 155904004

IUPACmethyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C[C@H](O)CCN2)cc1
InChIInChI=1S/C13H17NO3/c1-17-13(16)10-4-2-9(3-5-10)12-8-11(15)6-7-14-12/h2-5,11-12,14-15H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyRCTMWTTULRQVQB-NEPJUHHUSA-N
MW235.28 g/mol
LogP1.26
Rot. Bonds2

About methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate

methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate (PubChem CID 155904004) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
PubChem CID155904004
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C[C@H](O)CCN2)cc1
InChIInChI=1S/C13H17NO3/c1-17-13(16)10-4-2-9(3-5-10)12-8-11(15)6-7-14-12/h2-5,11-12,14-15H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyRCTMWTTULRQVQB-NEPJUHHUSA-N
XLogP1.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2R,4S)-4-hydroxypiperidin-2-yl]benzoate
CID 155905251
methyl 4-[(2R,4R)-4-(difluoromethoxy)piperidin-2-yl]benzoate
CID 170982626
methyl 4-(4-cyclobutylpiperidin-2-yl)benzoate
CID 170366555
methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate
CID 125468766
methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate
CID 170273726
(2R,4S)-2-(4-fluorophenyl)piperidin-4-ol
CID 67506323
methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate
CID 170632746
methyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate
CID 170632848
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate
CID 138974808
methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate
CID 176894565
methyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate
CID 169049754

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate (CID 155904004) is methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2C[C@H](O)CCN2)cc1.
What is the InChIKey of methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate?
The InChIKey is RCTMWTTULRQVQB-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-13(16)10-4-2-9(3-5-10)12-8-11(15)6-7-14-12/h2-5,11-12,14-15H,6-8H2,1H3/t11-,12+/m1/s1.
What are the key properties of methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate?
methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate has a molecular weight of 235.28 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate is sourced from PubChem (CID 155904004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).