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

C14H19NO2 — CID 6558973

IUPACmethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C14H19NO2/c1-11-8-15(10-13(11)14(16)17-2)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/t11-,13-/m1/s1
InChIKeyKLQYKJMMAPSQCP-DGCLKSJQSA-N
MW233.31 g/mol
LogP1.93
Rot. Bonds3

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

methyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate (PubChem CID 6558973) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate
PubChem CID6558973
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C14H19NO2/c1-11-8-15(10-13(11)14(16)17-2)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/t11-,13-/m1/s1
InChIKeyKLQYKJMMAPSQCP-DGCLKSJQSA-N
XLogP1.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate (CID 6558973) is methyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C.
What is the InChIKey of methyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate?
The InChIKey is KLQYKJMMAPSQCP-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-8-15(10-13(11)14(16)17-2)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of methyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate?
methyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 1.93, 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-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 6558973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).