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

C13H17NO2 — CID 11127775

IUPACbenzyl (2S)-1-methylpyrrolidine-2-carboxylate
SMILESCN1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO2/c1-14-9-5-8-12(14)13(15)16-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1
InChIKeyAZALUWOEXZETRW-LBPRGKRZSA-N
MW219.28 g/mol
LogP1.82
Rot. Bonds3

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

benzyl (2S)-1-methylpyrrolidine-2-carboxylate (PubChem CID 11127775) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is benzyl (2S)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-methylpyrrolidine-2-carboxylate
PubChem CID11127775
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namebenzyl (2S)-1-methylpyrrolidine-2-carboxylate
SMILESCN1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO2/c1-14-9-5-8-12(14)13(15)16-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1
InChIKeyAZALUWOEXZETRW-LBPRGKRZSA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-methylpyrrolidine-2-carboxylate (CID 11127775) is benzyl (2S)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-methylpyrrolidine-2-carboxylate is CN1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is AZALUWOEXZETRW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO2/c1-14-9-5-8-12(14)13(15)16-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1.
What are the key properties of benzyl (2S)-1-methylpyrrolidine-2-carboxylate?
benzyl (2S)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11127775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).