dimethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate

C15H19NO4 — CID 13120111

IUPACdimethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)OC
InChIInChI=1S/C15H19NO4/c1-19-14(17)12-9-16(10-13(12)15(18)20-2)8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyJSRVVUSBZJFOJO-CHWSQXEVSA-N
MW277.32 g/mol
LogP1.08
Rot. Bonds4

About dimethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate

dimethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate (PubChem CID 13120111) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is dimethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
PubChem CID13120111
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namedimethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)OC
InChIInChI=1S/C15H19NO4/c1-19-14(17)12-9-16(10-13(12)15(18)20-2)8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyJSRVVUSBZJFOJO-CHWSQXEVSA-N
XLogP1.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate?
The IUPAC name of dimethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate (CID 13120111) is dimethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate is COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate?
The InChIKey is JSRVVUSBZJFOJO-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H19NO4/c1-19-14(17)12-9-16(10-13(12)15(18)20-2)8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of dimethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate?
dimethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 13120111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).