methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate

C15H21NO2 — CID 10610504

IUPACmethyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)CCCN1Cc1ccccc1
InChIInChI=1S/C15H21NO2/c1-12-7-6-10-16(14(12)15(17)18-2)11-13-8-4-3-5-9-13/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3/t12-,14+/m1/s1
InChIKeyBGBRXYXAXKSVKW-OCCSQVGLSA-N
MW247.34 g/mol
LogP2.46
Rot. Bonds3

About methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate

methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate (PubChem CID 10610504) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
PubChem CID10610504
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)CCCN1Cc1ccccc1
InChIInChI=1S/C15H21NO2/c1-12-7-6-10-16(14(12)15(17)18-2)11-13-8-4-3-5-9-13/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3/t12-,14+/m1/s1
InChIKeyBGBRXYXAXKSVKW-OCCSQVGLSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate
CID 132570943
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl (2R,3S,4R)-1-benzyl-4-hydroxy-2-methylpiperidine-3-carboxylate
CID 129407469
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl 1-(2,2-dimethylpropyl)-3-methylpiperidine-2-carboxylate
CID 159406429
(2R)-1-benzyl-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 91756900
methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate
CID 57385993
methyl (2S,3S)-3-(azidomethyl)-1-benzylpyrrolidine-2-carboxylate
CID 122535010
1-benzyl-3-methylpiperidine-2-carbaldehyde
CID 100994967

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate (CID 10610504) is methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate is COC(=O)[C@@H]1[C@H](C)CCCN1Cc1ccccc1.
What is the InChIKey of methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate?
The InChIKey is BGBRXYXAXKSVKW-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-7-6-10-16(14(12)15(17)18-2)11-13-8-4-3-5-9-13/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate?
methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate is sourced from PubChem (CID 10610504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).