(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H19FN2O4 — CID 51553370

IUPAC(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(F)c(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C20H19FN2O4/c1-12-2-4-15(21)16(8-12)22-20(25)13-9-19(24)23(11-13)14-3-5-17-18(10-14)27-7-6-26-17/h2-5,8,10,13H,6-7,9,11H2,1H3,(H,22,25)/t13-/m0/s1
InChIKeyKCLBXZCESAVZMH-ZDUSSCGKSA-N
MW370.38 g/mol
LogP2.90
Rot. Bonds3

About (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 51553370) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID51553370
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(F)c(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C20H19FN2O4/c1-12-2-4-15(21)16(8-12)22-20(25)13-9-19(24)23(11-13)14-3-5-17-18(10-14)27-7-6-26-17/h2-5,8,10,13H,6-7,9,11H2,1H3,(H,22,25)/t13-/m0/s1
InChIKeyKCLBXZCESAVZMH-ZDUSSCGKSA-N
XLogP2.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 22107880
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41077095
(3R)-N-(5-chloro-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 40605799
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9097641
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 2091453
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 4567433
1-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46589197
N-(2-aminophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119422136
(3R)-1-(4-ethylphenyl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 797987
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 18106758
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 18077893

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 51553370) is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(F)c(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1.
What is the InChIKey of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KCLBXZCESAVZMH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-12-2-4-15(21)16(8-12)22-20(25)13-9-19(24)23(11-13)14-3-5-17-18(10-14)27-7-6-26-17/h2-5,8,10,13H,6-7,9,11H2,1H3,(H,22,25)/t13-/m0/s1.
What are the key properties of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 370.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51553370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).