[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 3-cyanobenzoate

C20H18N2O3 — CID 96519659

IUPAC[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OC[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1
InChIInChI=1S/C20H18N2O3/c21-11-16-7-4-8-18(9-16)20(24)25-14-17-10-19(23)22(13-17)12-15-5-2-1-3-6-15/h1-9,17H,10,12-14H2/t17-/m1/s1
InChIKeyXNDSLKSGBULOLL-QGZVFWFLSA-N
MW334.38 g/mol
LogP2.76
Rot. Bonds5

About [(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 3-cyanobenzoate

[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 3-cyanobenzoate (PubChem CID 96519659) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is [(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 3-cyanobenzoate.

Molecular Properties

Compound Name[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 3-cyanobenzoate
PubChem CID96519659
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OC[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1
InChIInChI=1S/C20H18N2O3/c21-11-16-7-4-8-18(9-16)20(24)25-14-17-10-19(23)22(13-17)12-15-5-2-1-3-6-15/h1-9,17H,10,12-14H2/t17-/m1/s1
InChIKeyXNDSLKSGBULOLL-QGZVFWFLSA-N
XLogP2.76
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 3-cyanobenzoate?
The IUPAC name of [(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 3-cyanobenzoate (CID 96519659) is [(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 3-cyanobenzoate.
What is the SMILES notation for [(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 3-cyanobenzoate?
The canonical SMILES for [(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 3-cyanobenzoate is N#Cc1cccc(C(=O)OC[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1.
What is the InChIKey of [(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 3-cyanobenzoate?
The InChIKey is XNDSLKSGBULOLL-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18N2O3/c21-11-16-7-4-8-18(9-16)20(24)25-14-17-10-19(23)22(13-17)12-15-5-2-1-3-6-15/h1-9,17H,10,12-14H2/t17-/m1/s1.
What are the key properties of [(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 3-cyanobenzoate?
[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 3-cyanobenzoate has a molecular weight of 334.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl 3-cyanobenzoate is sourced from PubChem (CID 96519659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).