benzyl (2R,6S)-2,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C16H21NO4 — CID 102378420

IUPACbenzyl (2R,6S)-2,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCO[C@@H]1CC=C(C)[C@H](OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-12-9-10-14(19-2)17(15(12)20-3)16(18)21-11-13-7-5-4-6-8-13/h4-9,14-15H,10-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyJZFVKXLNQQZMOJ-CABCVRRESA-N
MW291.35 g/mol
LogP2.92
Rot. Bonds4

About benzyl (2R,6S)-2,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl (2R,6S)-2,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 102378420) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is benzyl (2R,6S)-2,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,6S)-2,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID102378420
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namebenzyl (2R,6S)-2,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCO[C@@H]1CC=C(C)[C@H](OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-12-9-10-14(19-2)17(15(12)20-3)16(18)21-11-13-7-5-4-6-8-13/h4-9,14-15H,10-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyJZFVKXLNQQZMOJ-CABCVRRESA-N
XLogP2.92
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 101130465
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 155894007
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,6S)-2,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl (2R,6S)-2,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 102378420) is benzyl (2R,6S)-2,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl (2R,6S)-2,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl (2R,6S)-2,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CO[C@@H]1CC=C(C)[C@H](OC)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,6S)-2,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JZFVKXLNQQZMOJ-CABCVRRESA-N. The full InChI is InChI=1S/C16H21NO4/c1-12-9-10-14(19-2)17(15(12)20-3)16(18)21-11-13-7-5-4-6-8-13/h4-9,14-15H,10-11H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of benzyl (2R,6S)-2,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl (2R,6S)-2,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,6S)-2,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102378420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).