benzyl (2S)-1-benzylpyrrolidine-2-carboxylate

C19H21NO2 — CID 11781411

IUPACbenzyl (2S)-1-benzylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C19H21NO2/c21-19(22-15-17-10-5-2-6-11-17)18-12-7-13-20(18)14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2/t18-/m0/s1
InChIKeyMSDGRRQTWFRPPA-SFHVURJKSA-N
MW295.38 g/mol
LogP3.39
Rot. Bonds5

About benzyl (2S)-1-benzylpyrrolidine-2-carboxylate

benzyl (2S)-1-benzylpyrrolidine-2-carboxylate (PubChem CID 11781411) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is benzyl (2S)-1-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-benzylpyrrolidine-2-carboxylate
PubChem CID11781411
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Namebenzyl (2S)-1-benzylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C19H21NO2/c21-19(22-15-17-10-5-2-6-11-17)18-12-7-13-20(18)14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2/t18-/m0/s1
InChIKeyMSDGRRQTWFRPPA-SFHVURJKSA-N
XLogP3.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-benzylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-benzylpyrrolidine-2-carboxylate (CID 11781411) is benzyl (2S)-1-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-benzylpyrrolidine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1CCCN1Cc1ccccc1.
What is the InChIKey of benzyl (2S)-1-benzylpyrrolidine-2-carboxylate?
The InChIKey is MSDGRRQTWFRPPA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21NO2/c21-19(22-15-17-10-5-2-6-11-17)18-12-7-13-20(18)14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2/t18-/m0/s1.
What are the key properties of benzyl (2S)-1-benzylpyrrolidine-2-carboxylate?
benzyl (2S)-1-benzylpyrrolidine-2-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11781411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).