(3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

C7H12FNO — CID 144826637

IUPAC(3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCN1C(F)C[C@@H]2COC[C@@H]21
InChIInChI=1S/C7H12FNO/c1-9-6-4-10-3-5(6)2-7(9)8/h5-7H,2-4H2,1H3/t5-,6+,7?/m1/s1
InChIKeyMZUQLPHLLMXZFY-JEAXJGTLSA-N
MW145.18 g/mol
LogP0.63
Rot. Bonds

About (3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

(3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (PubChem CID 144826637) has the molecular formula C7H12FNO and a molecular weight of 145.18 g/mol. Its IUPAC name is (3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
PubChem CID144826637
Molecular FormulaC7H12FNO
Molecular Weight145.18 g/mol
Exact Mass145.09
IUPAC Name(3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCN1C(F)C[C@@H]2COC[C@@H]21
InChIInChI=1S/C7H12FNO/c1-9-6-4-10-3-5(6)2-7(9)8/h5-7H,2-4H2,1H3/t5-,6+,7?/m1/s1
InChIKeyMZUQLPHLLMXZFY-JEAXJGTLSA-N
XLogP0.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole with MolForge

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Related Compounds

(6S,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470020
(7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470027
(7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470029
(7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470030
(6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470032
(6R,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470039
(6S,7S,7aS)-7-ethyl-6-fluoro-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470045
(6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470046
(6S,7S,7aS)-6-fluoro-3,3,6,7-tetramethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 151473201
3a-fluoro-1,2-dimethyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole
CID 171531877
3a-fluoro-2,5-dimethyl-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrole
CID 176992203
5-(2,2,2-Trifluoroethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 142528095

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The IUPAC name of (3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (CID 144826637) is (3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.
What is the SMILES notation for (3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The canonical SMILES for (3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is CN1C(F)C[C@@H]2COC[C@@H]21.
What is the InChIKey of (3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The InChIKey is MZUQLPHLLMXZFY-JEAXJGTLSA-N. The full InChI is InChI=1S/C7H12FNO/c1-9-6-4-10-3-5(6)2-7(9)8/h5-7H,2-4H2,1H3/t5-,6+,7?/m1/s1.
What are the key properties of (3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
(3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole has a molecular weight of 145.18 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-fluoro-1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is sourced from PubChem (CID 144826637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).