(3aS,6aR)-5-fluoro-3a,6a-dimethyl-2-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole

C11H21FN2 — CID 162382761

IUPAC(3aS,6aR)-5-fluoro-3a,6a-dimethyl-2-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)N1C[C@]2(C)CN(F)C[C@]2(C)C1
InChIInChI=1S/C11H21FN2/c1-9(2)13-5-10(3)7-14(12)8-11(10,4)6-13/h9H,5-8H2,1-4H3/t10-,11+
InChIKeySEDKLWHWQGNALM-PHIMTYICSA-N
MW200.30 g/mol
LogP1.92
Rot. Bonds1

About (3aS,6aR)-5-fluoro-3a,6a-dimethyl-2-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole

(3aS,6aR)-5-fluoro-3a,6a-dimethyl-2-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (PubChem CID 162382761) has the molecular formula C11H21FN2 and a molecular weight of 200.30 g/mol. Its IUPAC name is (3aS,6aR)-5-fluoro-3a,6a-dimethyl-2-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-fluoro-3a,6a-dimethyl-2-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
PubChem CID162382761
Molecular FormulaC11H21FN2
Molecular Weight200.30 g/mol
Exact Mass200.17
IUPAC Name(3aS,6aR)-5-fluoro-3a,6a-dimethyl-2-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)N1C[C@]2(C)CN(F)C[C@]2(C)C1
InChIInChI=1S/C11H21FN2/c1-9(2)13-5-10(3)7-14(12)8-11(10,4)6-13/h9H,5-8H2,1-4H3/t10-,11+
InChIKeySEDKLWHWQGNALM-PHIMTYICSA-N
XLogP1.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3a,6a-Difluoro-2-methyl-5-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 170981321
3a,6a-Difluoro-2,5-di(propan-2-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 171444840
(3aR,6aS)-3a,6a-difluoro-2-methyl-5-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 172204361
5-Fluoro-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 176992945
2,5-Di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 20781154
(3aR,6aS)-5-propan-2-yl-2-propyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 57639881
2-Methyl-5-neopentyloctahydropyrrolo[3,4-c]pyrrole
CID 58474591
(3aS,6aR)-2-methyl-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 58547290
2-(2-Methylpropyl)-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 58912905
2-Ethyl-5-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 58914458
2,3a,5,6a-Tetramethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 59068715
2-Isopropyl-5-methyloctahydropyrrolo[3,4-c]pyrrole
CID 59631596

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-fluoro-3a,6a-dimethyl-2-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-fluoro-3a,6a-dimethyl-2-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (CID 162382761) is (3aS,6aR)-5-fluoro-3a,6a-dimethyl-2-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-fluoro-3a,6a-dimethyl-2-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-fluoro-3a,6a-dimethyl-2-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is CC(C)N1C[C@]2(C)CN(F)C[C@]2(C)C1.
What is the InChIKey of (3aS,6aR)-5-fluoro-3a,6a-dimethyl-2-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The InChIKey is SEDKLWHWQGNALM-PHIMTYICSA-N. The full InChI is InChI=1S/C11H21FN2/c1-9(2)13-5-10(3)7-14(12)8-11(10,4)6-13/h9H,5-8H2,1-4H3/t10-,11+.
What are the key properties of (3aS,6aR)-5-fluoro-3a,6a-dimethyl-2-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-fluoro-3a,6a-dimethyl-2-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole has a molecular weight of 200.30 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-fluoro-3a,6a-dimethyl-2-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 162382761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).