benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate

C21H23NO3 — CID 70683687

IUPACbenzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO3/c1-17(23)22-14-8-13-21(22,15-18-9-4-2-5-10-18)20(24)25-16-19-11-6-3-7-12-19/h2-7,9-12H,8,13-16H2,1H3/t21-/m1/s1
InChIKeyNYFHLMPBJJJPCI-OAQYLSRUSA-N
MW337.42 g/mol
LogP3.35
Rot. Bonds5

About benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate

benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate (PubChem CID 70683687) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
PubChem CID70683687
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namebenzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO3/c1-17(23)22-14-8-13-21(22,15-18-9-4-2-5-10-18)20(24)25-16-19-11-6-3-7-12-19/h2-7,9-12H,8,13-16H2,1H3/t21-/m1/s1
InChIKeyNYFHLMPBJJJPCI-OAQYLSRUSA-N
XLogP3.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate (CID 70683687) is benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate is CC(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The InChIKey is NYFHLMPBJJJPCI-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23NO3/c1-17(23)22-14-8-13-21(22,15-18-9-4-2-5-10-18)20(24)25-16-19-11-6-3-7-12-19/h2-7,9-12H,8,13-16H2,1H3/t21-/m1/s1.
What are the key properties of benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate?
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 70683687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).