(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C20H19FN2O4 — CID 30933533

IUPAC(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)[C@H]1CC(=O)N(c2ccccc2F)C1
InChIInChI=1S/C20H19FN2O4/c21-15-3-1-2-4-16(15)23-12-14(10-19(23)24)20(25)22-11-13-5-6-17-18(9-13)27-8-7-26-17/h1-6,9,14H,7-8,10-12H2,(H,22,25)/t14-/m0/s1
InChIKeyLQGQNGJWLMMOGB-AWEZNQCLSA-N
MW370.38 g/mol
LogP2.27
Rot. Bonds4

About (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 30933533) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID30933533
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)[C@H]1CC(=O)N(c2ccccc2F)C1
InChIInChI=1S/C20H19FN2O4/c21-15-3-1-2-4-16(15)23-12-14(10-19(23)24)20(25)22-11-13-5-6-17-18(9-13)27-8-7-26-17/h1-6,9,14H,7-8,10-12H2,(H,22,25)/t14-/m0/s1
InChIKeyLQGQNGJWLMMOGB-AWEZNQCLSA-N
XLogP2.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51146905
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351099
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640232
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51147467
N-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 49337447
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17151856
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55974428
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186874
N-(1,3-benzodioxol-5-ylmethyl)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 75465625
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9396752
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2890119
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120643

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 30933533) is (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCCO2)[C@H]1CC(=O)N(c2ccccc2F)C1.
What is the InChIKey of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LQGQNGJWLMMOGB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19FN2O4/c21-15-3-1-2-4-16(15)23-12-14(10-19(23)24)20(25)22-11-13-5-6-17-18(9-13)27-8-7-26-17/h1-6,9,14H,7-8,10-12H2,(H,22,25)/t14-/m0/s1.
What are the key properties of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 370.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 30933533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).