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

C15H21NO2 — CID 125468766

IUPACmethyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate
SMILESCC[C@@H]1CCN[C@@H](c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C15H21NO2/c1-3-11-8-9-16-14(10-11)12-4-6-13(7-5-12)15(17)18-2/h4-7,11,14,16H,3,8-10H2,1-2H3/t11-,14-/m1/s1
InChIKeyJZBMARRYJFHXTB-BXUZGUMPSA-N
MW247.34 g/mol
LogP2.92
Rot. Bonds3

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

methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate (PubChem CID 125468766) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate
PubChem CID125468766
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate
SMILESCC[C@@H]1CCN[C@@H](c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C15H21NO2/c1-3-11-8-9-16-14(10-11)12-4-6-13(7-5-12)15(17)18-2/h4-7,11,14,16H,3,8-10H2,1-2H3/t11-,14-/m1/s1
InChIKeyJZBMARRYJFHXTB-BXUZGUMPSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(2R,4S)-4-hydroxypiperidin-2-yl]benzoate
CID 155905251
methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
CID 155904004
methyl 4-(4-cyclobutylpiperidin-2-yl)benzoate
CID 170366555
methyl 4-[(2R,4R)-4-(difluoromethoxy)piperidin-2-yl]benzoate
CID 170982626
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
ethane;methyl 2-[2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 143569533
methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate
CID 170632746
ethyl 4-pyrrolidin-2-ylbenzoate
CID 146447328
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-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate (CID 125468766) is methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate is CC[C@@H]1CCN[C@@H](c2ccc(C(=O)OC)cc2)C1.
What is the InChIKey of methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate?
The InChIKey is JZBMARRYJFHXTB-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-11-8-9-16-14(10-11)12-4-6-13(7-5-12)15(17)18-2/h4-7,11,14,16H,3,8-10H2,1-2H3/t11-,14-/m1/s1.
What are the key properties of methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate?
methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate has a molecular weight of 247.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate is sourced from PubChem (CID 125468766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).