methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate

C15H19NO3 — CID 46884790

IUPACmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CCCN1C(C)=O
InChIInChI=1S/C15H19NO3/c1-12(17)16-10-6-9-15(16,14(18)19-2)11-13-7-4-3-5-8-13/h3-5,7-8H,6,9-11H2,1-2H3
InChIKeyOBLGYQLICGDPHL-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.78
Rot. Bonds3

About methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate

methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate (PubChem CID 46884790) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
PubChem CID46884790
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CCCN1C(C)=O
InChIInChI=1S/C15H19NO3/c1-12(17)16-10-6-9-15(16,14(18)19-2)11-13-7-4-3-5-8-13/h3-5,7-8H,6,9-11H2,1-2H3
InChIKeyOBLGYQLICGDPHL-UHFFFAOYSA-N
XLogP1.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate (CID 46884790) is methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate is COC(=O)C1(Cc2ccccc2)CCCN1C(C)=O.
What is the InChIKey of methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The InChIKey is OBLGYQLICGDPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-12(17)16-10-6-9-15(16,14(18)19-2)11-13-7-4-3-5-8-13/h3-5,7-8H,6,9-11H2,1-2H3.
What are the key properties of methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46884790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).