methyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate

C14H19NO3 — CID 99942732

IUPACmethyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC[C@H](c2ccccc2OC)C1
InChIInChI=1S/C14H19NO3/c1-17-13-6-4-3-5-12(13)10-7-11(9-15-8-10)14(16)18-2/h3-6,10-11,15H,7-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyXFAZMAUIINZKLQ-MNOVXSKESA-N
MW249.31 g/mol
LogP1.56
Rot. Bonds3

About methyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate

methyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate (PubChem CID 99942732) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate
PubChem CID99942732
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC[C@H](c2ccccc2OC)C1
InChIInChI=1S/C14H19NO3/c1-17-13-6-4-3-5-12(13)10-7-11(9-15-8-10)14(16)18-2/h3-6,10-11,15H,7-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyXFAZMAUIINZKLQ-MNOVXSKESA-N
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R,5R)-5-(2-methoxyphenyl)piperidine-3-carboxylate
CID 99942730
methyl (3R,5R)-5-(2-fluorophenyl)piperidine-3-carboxylate
CID 96581577
methyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 99942672
methyl 5-phenylpiperidine-3-carboxylate;hydrochloride
CID 91798805
methyl (3R,4R)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylate
CID 51441231
methyl (3R,5R)-5-(3-methoxyphenyl)piperidine-3-carboxylate
CID 99942655
methyl (2S,4R)-4-(2-methoxyphenyl)piperidine-2-carboxylate
CID 96530315
dimethyl (3R,5R)-piperidine-3,5-dicarboxylate
CID 69137212
methyl 5-(3,5-dimethoxyphenyl)piperidine-3-carboxylate;hydrochloride
CID 91798796
methyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 97053978
methyl (3R)-5-methylpiperidine-3-carboxylate
CID 178133263
methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate
CID 155905301

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate (CID 99942732) is methyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate is COC(=O)[C@@H]1CNC[C@H](c2ccccc2OC)C1.
What is the InChIKey of methyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate?
The InChIKey is XFAZMAUIINZKLQ-MNOVXSKESA-N. The full InChI is InChI=1S/C14H19NO3/c1-17-13-6-4-3-5-12(13)10-7-11(9-15-8-10)14(16)18-2/h3-6,10-11,15H,7-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of methyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate?
methyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate is sourced from PubChem (CID 99942732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).