methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride

C13H18ClNO2 — CID 45074282

IUPACmethyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@H]2CCCNC2)c1.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-16-13(15)11-5-2-4-10(8-11)12-6-3-7-14-9-12;/h2,4-5,8,12,14H,3,6-7,9H2,1H3;1H/t12-;/m0./s1
InChIKeyUQOYCWKTROFSHT-YDALLXLXSA-N
MW255.74 g/mol
LogP2.36
Rot. Bonds2

About methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride

methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride (PubChem CID 45074282) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride
PubChem CID45074282
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Namemethyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@H]2CCCNC2)c1.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-16-13(15)11-5-2-4-10(8-11)12-6-3-7-14-9-12;/h2,4-5,8,12,14H,3,6-7,9H2,1H3;1H/t12-;/m0./s1
InChIKeyUQOYCWKTROFSHT-YDALLXLXSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride (CID 45074282) is methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride is COC(=O)c1cccc([C@H]2CCCNC2)c1.Cl.
What is the InChIKey of methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride?
The InChIKey is UQOYCWKTROFSHT-YDALLXLXSA-N. The full InChI is InChI=1S/C13H17NO2.ClH/c1-16-13(15)11-5-2-4-10(8-11)12-6-3-7-14-9-12;/h2,4-5,8,12,14H,3,6-7,9H2,1H3;1H/t12-;/m0./s1.
What are the key properties of methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride?
methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride has a molecular weight of 255.74 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride is sourced from PubChem (CID 45074282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).