N-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide

C16H20FN3O3 — CID 131654456

IUPACN-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide
SMILESCOCCN1C(=O)CC2C1CCN2C(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H20FN3O3/c1-23-8-7-19-13-5-6-20(14(13)10-15(19)21)16(22)18-12-4-2-3-11(17)9-12/h2-4,9,13-14H,5-8,10H2,1H3,(H,18,22)
InChIKeyMRCIYCQHYTUKFG-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.68
Rot. Bonds4

About N-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide

N-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide (PubChem CID 131654456) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide
PubChem CID131654456
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC NameN-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide
SMILESCOCCN1C(=O)CC2C1CCN2C(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H20FN3O3/c1-23-8-7-19-13-5-6-20(14(13)10-15(19)21)16(22)18-12-4-2-3-11(17)9-12/h2-4,9,13-14H,5-8,10H2,1H3,(H,18,22)
InChIKeyMRCIYCQHYTUKFG-UHFFFAOYSA-N
XLogP1.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aS)-1-[2-(4-fluorophenyl)acetyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458676
4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134071428
N-(3-fluorophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
CID 127769677
1-[(3-fluorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79363795
(3aR,6aS)-4-(2-methoxyethyl)-1-(5-methylpyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97408112
N-(3-fluorophenyl)-2-(2-oxocyclopentyl)pyrrolidine-1-carboxamide
CID 79539437
4-amino-N-(3-fluorophenyl)-2-methylpiperidine-1-carboxamide
CID 115312295
2-(3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 56827365
(3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98778729
N-(3-fluorophenyl)-2-[(4R)-3-(2-methoxyethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetamide
CID 7340940
methyl N-[3-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]phenyl]carbamate
CID 87035285
3-ethoxy-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 47073858

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide (CID 131654456) is N-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide is COCCN1C(=O)CC2C1CCN2C(=O)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide?
The InChIKey is MRCIYCQHYTUKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-23-8-7-19-13-5-6-20(14(13)10-15(19)21)16(22)18-12-4-2-3-11(17)9-12/h2-4,9,13-14H,5-8,10H2,1H3,(H,18,22).
What are the key properties of N-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide?
N-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide has a molecular weight of 321.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-(2-methoxyethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide is sourced from PubChem (CID 131654456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).