(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

C19H22FN3O2 — CID 124835135

IUPAC(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
SMILESCc1noc(C)c1CN1C[C@@H]2CN(Cc3cccc(F)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C19H22FN3O2/c1-12-17(13(2)25-21-12)10-22-8-15-9-23(19(24)18(15)11-22)7-14-4-3-5-16(20)6-14/h3-6,15,18H,7-11H2,1-2H3/t15-,18-/m1/s1
InChIKeyJDPBLBOSMWYFNL-CRAIPNDOSA-N
MW343.40 g/mol
LogP2.52
Rot. Bonds4

About (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

(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 (PubChem CID 124835135) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124835135
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name(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
SMILESCc1noc(C)c1CN1C[C@@H]2CN(Cc3cccc(F)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C19H22FN3O2/c1-12-17(13(2)25-21-12)10-22-8-15-9-23(19(24)18(15)11-22)7-14-4-3-5-16(20)6-14/h3-6,15,18H,7-11H2,1-2H3/t15-,18-/m1/s1
InChIKeyJDPBLBOSMWYFNL-CRAIPNDOSA-N
XLogP2.52
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 124834944
(1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118109
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 75527446
N-[(3R)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 26395765
(3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124806571
(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
3,5-dimethyl-4-[[2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-oxazole
CID 131697561
(3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 98819753
N-[(3S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 95707736
4-[(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)methyl]-3,5-dimethyl-1,2-oxazole
CID 75461514
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-fluorophenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 138378496
4-[[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97452960

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc(C)c1CN1C[C@@H]2CN(Cc3cccc(F)c3)C(=O)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is JDPBLBOSMWYFNL-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-12-17(13(2)25-21-12)10-22-8-15-9-23(19(24)18(15)11-22)7-14-4-3-5-16(20)6-14/h3-6,15,18H,7-11H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 343.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124835135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).