methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate

C14H19NO3 — CID 125468644

IUPACmethyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CCCCN2)c(OC)c1
InChIInChI=1S/C14H19NO3/c1-17-13-9-10(14(16)18-2)6-7-11(13)12-5-3-4-8-15-12/h6-7,9,12,15H,3-5,8H2,1-2H3/t12-/m0/s1
InChIKeyPHKBIZKJYRCNGN-LBPRGKRZSA-N
MW249.31 g/mol
LogP2.30
Rot. Bonds3

About methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate

methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate (PubChem CID 125468644) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate
PubChem CID125468644
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CCCCN2)c(OC)c1
InChIInChI=1S/C14H19NO3/c1-17-13-9-10(14(16)18-2)6-7-11(13)12-5-3-4-8-15-12/h6-7,9,12,15H,3-5,8H2,1-2H3/t12-/m0/s1
InChIKeyPHKBIZKJYRCNGN-LBPRGKRZSA-N
XLogP2.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2S)-piperidin-2-yl]pyridine-4-carboxylate
CID 131408297
methyl 4-methyl-3-pyrrolidin-2-ylbenzoate
CID 57440534
(2S)-2-(2,4-dimethoxyphenyl)piperidine
CID 7022848
methyl 3-piperidin-2-ylbenzoate;hydrochloride
CID 91798908
(2R)-2-(2,4-dimethoxyphenyl)piperidine;hydrochloride
CID 171195361
(2S)-2-(4-fluoro-2-methoxyphenyl)piperidine
CID 96773994
methyl 6-piperidin-2-ylpyridine-3-carboxylate
CID 115032044
N-(2-methoxy-6-piperidin-2-ylphenyl)acetamide
CID 117374229
2-(2,4,5-trimethoxyphenyl)azepane
CID 62543409
(2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 171195272
methyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate
CID 69473161
methyl 4-methoxy-3-piperidin-4-ylbenzoate
CID 139793069

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate?
The IUPAC name of methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate (CID 125468644) is methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2CCCCN2)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate?
The InChIKey is PHKBIZKJYRCNGN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO3/c1-17-13-9-10(14(16)18-2)6-7-11(13)12-5-3-4-8-15-12/h6-7,9,12,15H,3-5,8H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate?
methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate has a molecular weight of 249.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate is sourced from PubChem (CID 125468644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).