N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide

C19H17FN2O4 — CID 40897873

IUPACN-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide
SMILESO=C(NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O4/c20-14-3-1-13(2-4-14)19(24)21-9-12-7-18(23)22(10-12)15-5-6-16-17(8-15)26-11-25-16/h1-6,8,12H,7,9-11H2,(H,21,24)/t12-/m0/s1
InChIKeyIOCRWJGBMZWLRO-LBPRGKRZSA-N
MW356.35 g/mol
LogP2.34
Rot. Bonds4

About N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide

N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide (PubChem CID 40897873) has the molecular formula C19H17FN2O4 and a molecular weight of 356.35 g/mol. Its IUPAC name is N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide
PubChem CID40897873
Molecular FormulaC19H17FN2O4
Molecular Weight356.35 g/mol
Exact Mass356.12
IUPAC NameN-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide
SMILESO=C(NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O4/c20-14-3-1-13(2-4-14)19(24)21-9-12-7-18(23)22(10-12)15-5-6-16-17(8-15)26-11-25-16/h1-6,8,12H,7,9-11H2,(H,21,24)/t12-/m0/s1
InChIKeyIOCRWJGBMZWLRO-LBPRGKRZSA-N
XLogP2.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
CID 40922715
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-fluorobenzamide
CID 40897867
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-(diethylsulfamoyl)benzamide
CID 16919210
4-tert-butyl-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918670
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 40912404
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-tert-butylurea
CID 40913473
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-chlorobutanamide
CID 16919118
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide
CID 16919217
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 40922689
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-chlorophenyl)methyl]urea
CID 16920267
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
CID 40912383
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea
CID 40922613

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide?
The IUPAC name of N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide (CID 40897873) is N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide is O=C(NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccc(F)cc1.
What is the InChIKey of N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide?
The InChIKey is IOCRWJGBMZWLRO-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17FN2O4/c20-14-3-1-13(2-4-14)19(24)21-9-12-7-18(23)22(10-12)15-5-6-16-17(8-15)26-11-25-16/h1-6,8,12H,7,9-11H2,(H,21,24)/t12-/m0/s1.
What are the key properties of N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide?
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide has a molecular weight of 356.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 40897873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).