methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate

C15H21NO2 — CID 135055291

IUPACmethyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CN(Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C15H21NO2/c1-12-9-16(10-13-7-5-4-6-8-13)11-15(12,2)14(17)18-3/h4-8,12H,9-11H2,1-3H3/t12-,15-/m1/s1
InChIKeyDRJYNOMLHPLEBA-IUODEOHRSA-N
MW247.34 g/mol
LogP2.32
Rot. Bonds3

About methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate

methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate (PubChem CID 135055291) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
PubChem CID135055291
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CN(Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C15H21NO2/c1-12-9-16(10-13-7-5-4-6-8-13)11-15(12,2)14(17)18-3/h4-8,12H,9-11H2,1-3H3/t12-,15-/m1/s1
InChIKeyDRJYNOMLHPLEBA-IUODEOHRSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate
CID 101214366
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
methyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate
CID 120849440
methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate
CID 57227424
methyl (3S,4S)-1-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethylpyrrolidine-3-carboxylate;hydrochloride
CID 120849439
methyl (3S,4S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dimethylpyrrolidine-3-carboxylate
CID 120903991
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate
CID 70324739
(3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol
CID 101210615
(3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 124633983
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate (CID 135055291) is methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate is COC(=O)[C@]1(C)CN(Cc2ccccc2)C[C@H]1C.
What is the InChIKey of methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate?
The InChIKey is DRJYNOMLHPLEBA-IUODEOHRSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-9-16(10-13-7-5-4-6-8-13)11-15(12,2)14(17)18-3/h4-8,12H,9-11H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate?
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 135055291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).