methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate

C21H25NO2 — CID 101214366

IUPACmethyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)CN(Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C21H25NO2/c1-17-14-22(15-19-11-7-4-8-12-19)16-21(17,20(23)24-2)13-18-9-5-3-6-10-18/h3-12,17H,13-16H2,1-2H3/t17-,21-/m1/s1
InChIKeyWSAITKVZBZHAOS-DYESRHJHSA-N
MW323.44 g/mol
LogP3.54
Rot. Bonds5

About methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate

methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate (PubChem CID 101214366) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate
PubChem CID101214366
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Namemethyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)CN(Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C21H25NO2/c1-17-14-22(15-19-11-7-4-8-12-19)16-21(17,20(23)24-2)13-18-9-5-3-6-10-18/h3-12,17H,13-16H2,1-2H3/t17-,21-/m1/s1
InChIKeyWSAITKVZBZHAOS-DYESRHJHSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 135055291
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CID 101414762
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate
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methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
(3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol
CID 101210615
(3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol
CID 143088563
methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate
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methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
[(8R)-5-benzyl-8-methyl-5-azaspiro[2.5]octan-7-yl]carbamic acid
CID 20792051
methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate
CID 10643438
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate (CID 101214366) is methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate is COC(=O)[C@]1(Cc2ccccc2)CN(Cc2ccccc2)C[C@H]1C.
What is the InChIKey of methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate?
The InChIKey is WSAITKVZBZHAOS-DYESRHJHSA-N. The full InChI is InChI=1S/C21H25NO2/c1-17-14-22(15-19-11-7-4-8-12-19)16-21(17,20(23)24-2)13-18-9-5-3-6-10-18/h3-12,17H,13-16H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate?
methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 101214366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).