benzyl (2S,3R)-3-methyl-2-phenylpyrrolidine-1-carboxylate

C19H21NO2 — CID 134950888

IUPACbenzyl (2S,3R)-3-methyl-2-phenylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OCc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C19H21NO2/c1-15-12-13-20(18(15)17-10-6-3-7-11-17)19(21)22-14-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3/t15-,18+/m1/s1
InChIKeyDYJIHBCDDGARDV-QAPCUYQASA-N
MW295.38 g/mol
LogP4.41
Rot. Bonds3

About benzyl (2S,3R)-3-methyl-2-phenylpyrrolidine-1-carboxylate

benzyl (2S,3R)-3-methyl-2-phenylpyrrolidine-1-carboxylate (PubChem CID 134950888) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is benzyl (2S,3R)-3-methyl-2-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-methyl-2-phenylpyrrolidine-1-carboxylate
PubChem CID134950888
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Namebenzyl (2S,3R)-3-methyl-2-phenylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OCc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C19H21NO2/c1-15-12-13-20(18(15)17-10-6-3-7-11-17)19(21)22-14-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3/t15-,18+/m1/s1
InChIKeyDYJIHBCDDGARDV-QAPCUYQASA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-methyl-2-phenylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R)-3-methyl-2-phenylpyrrolidine-1-carboxylate (CID 134950888) is benzyl (2S,3R)-3-methyl-2-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-3-methyl-2-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R)-3-methyl-2-phenylpyrrolidine-1-carboxylate is C[C@@H]1CCN(C(=O)OCc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of benzyl (2S,3R)-3-methyl-2-phenylpyrrolidine-1-carboxylate?
The InChIKey is DYJIHBCDDGARDV-QAPCUYQASA-N. The full InChI is InChI=1S/C19H21NO2/c1-15-12-13-20(18(15)17-10-6-3-7-11-17)19(21)22-14-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3/t15-,18+/m1/s1.
What are the key properties of benzyl (2S,3R)-3-methyl-2-phenylpyrrolidine-1-carboxylate?
benzyl (2S,3R)-3-methyl-2-phenylpyrrolidine-1-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-methyl-2-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134950888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).