(3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C18H21FN2O2 — CID 124806571

IUPAC(3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(C1CCC1)N1C[C@@H]2CN(Cc3cccc(F)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C18H21FN2O2/c19-15-6-1-3-12(7-15)8-20-9-14-10-21(11-16(14)18(20)23)17(22)13-4-2-5-13/h1,3,6-7,13-14,16H,2,4-5,8-11H2/t14-,16+/m0/s1
InChIKeyRNWCMZLWNQTGMP-GOEBONIOSA-N
MW316.38 g/mol
LogP2.04
Rot. Bonds3

About (3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 124806571) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is (3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID124806571
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name(3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(C1CCC1)N1C[C@@H]2CN(Cc3cccc(F)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C18H21FN2O2/c19-15-6-1-3-12(7-15)8-20-9-14-10-21(11-16(14)18(20)23)17(22)13-4-2-5-13/h1,3,6-7,13-14,16H,2,4-5,8-11H2/t14-,16+/m0/s1
InChIKeyRNWCMZLWNQTGMP-GOEBONIOSA-N
XLogP2.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124818081
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
1-cyclobutyl-2-(3-fluorophenyl)ethanone
CID 61078433
1-[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]piperidine-4-carboxylic acid
CID 119349333
(3aS,6aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124835135
N-[1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]cyclopentanecarboxamide
CID 45202640
N-[1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]cycloheptanecarboxamide
CID 45189442
5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155869986
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(3S)-1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 95145172
1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride
CID 119418013
[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291254
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CID 25375387

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 124806571) is (3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is O=C(C1CCC1)N1C[C@@H]2CN(Cc3cccc(F)c3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is RNWCMZLWNQTGMP-GOEBONIOSA-N. The full InChI is InChI=1S/C18H21FN2O2/c19-15-6-1-3-12(7-15)8-20-9-14-10-21(11-16(14)18(20)23)17(22)13-4-2-5-13/h1,3,6-7,13-14,16H,2,4-5,8-11H2/t14-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 316.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 124806571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).