(3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C16H18ClFN2O3 — CID 91915994

IUPAC(3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOCCN1C(=O)[C@H]2CN(Cc3cccc(Cl)c3F)C[C@H]2C1=O
InChIInChI=1S/C16H18ClFN2O3/c1-23-6-5-20-15(21)11-8-19(9-12(11)16(20)22)7-10-3-2-4-13(17)14(10)18/h2-4,11-12H,5-9H2,1H3/t11-,12+
InChIKeyYUPPBHHYWGITLH-TXEJJXNPSA-N
MW340.78 g/mol
LogP1.54
Rot. Bonds5

About (3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91915994) has the molecular formula C16H18ClFN2O3 and a molecular weight of 340.78 g/mol. Its IUPAC name is (3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91915994
Molecular FormulaC16H18ClFN2O3
Molecular Weight340.78 g/mol
Exact Mass340.10
IUPAC Name(3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOCCN1C(=O)[C@H]2CN(Cc3cccc(Cl)c3F)C[C@H]2C1=O
InChIInChI=1S/C16H18ClFN2O3/c1-23-6-5-20-15(21)11-8-19(9-12(11)16(20)22)7-10-3-2-4-13(17)14(10)18/h2-4,11-12H,5-9H2,1H3/t11-,12+
InChIKeyYUPPBHHYWGITLH-TXEJJXNPSA-N
XLogP1.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(2-methoxyethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 171141808
(3aR,6aS)-5-(2-methoxyethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91905915
5-(2-methoxyethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 171141815
2-[(3-bromo-4-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 156610622
(3aR,6aS)-2-[(2-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916053
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one
CID 102855971
(3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91905947
5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 171141817
1-[(3-chloro-2-fluorophenyl)methyl]-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-3-carboxamide
CID 156611313
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
(3S,6S)-1-[(3-chloro-2-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione
CID 165418889
4-(aminomethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168660373

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91915994) is (3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is COCCN1C(=O)[C@H]2CN(Cc3cccc(Cl)c3F)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is YUPPBHHYWGITLH-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H18ClFN2O3/c1-23-6-5-20-15(21)11-8-19(9-12(11)16(20)22)7-10-3-2-4-13(17)14(10)18/h2-4,11-12H,5-9H2,1H3/t11-,12+.
What are the key properties of (3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 340.78 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91915994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).