N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C19H17FN2O4 — CID 5014184

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C19H17FN2O4/c20-14-2-4-15(5-3-14)22-10-13(8-18(22)23)19(24)21-9-12-1-6-16-17(7-12)26-11-25-16/h1-7,13H,8-11H2,(H,21,24)
InChIKeySPPYTGIYBFAMJD-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.22
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 5014184) has the molecular formula C19H17FN2O4 and a molecular weight of 356.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID5014184
Molecular FormulaC19H17FN2O4
Molecular Weight356.35 g/mol
Exact Mass356.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C19H17FN2O4/c20-14-2-4-15(5-3-14)22-10-13(8-18(22)23)19(24)21-9-12-1-6-16-17(7-12)26-11-25-16/h1-7,13H,8-11H2,(H,21,24)
InChIKeySPPYTGIYBFAMJD-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-Phenyl-1,3-benzodioxole-5-methanamine
CID 408359
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 18574682
5-Oxo-tetrahydro-thiophene-3-carboxylic acid {[(benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-(2-fluoro-phenyl)-amide
CID 648727
3-Benzo[1,3]dioxol-5-yl-3-({1-[2-fluoro-5-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-phenyl]-5-oxo-pyrrolidine-3-carbonyl}-amino)-propionic acid
CID 10097881
3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid
CID 11975697
N-(1,3-benzodioxol-5-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497309
N-(1,3-benzodioxol-5-yl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497655
8-Benzo[1,3]dioxol-5-ylmethyl-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 10948527
1-allyl-N-(benzo[d][1,3]dioxol-5-ylmethyl)-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide
CID 54679959
3-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 2839673
3-(1,3-Benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione
CID 2877731
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2890119

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 5014184) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SPPYTGIYBFAMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4/c20-14-2-4-15(5-3-14)22-10-13(8-18(22)23)19(24)21-9-12-1-6-16-17(7-12)26-11-25-16/h1-7,13H,8-11H2,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 356.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 5014184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).