(7S,7aS)-4-fluoro-1,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrole

C9H16FNO — CID 177009188

IUPAC(7S,7aS)-4-fluoro-1,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrole
SMILESC[C@@H]1OCC(F)C2CCN(C)[C@@H]21
InChIInChI=1S/C9H16FNO/c1-6-9-7(3-4-11(9)2)8(10)5-12-6/h6-9H,3-5H2,1-2H3/t6-,7?,8?,9+/m0/s1
InChIKeyDSKVOJDRUBLWGD-DFAZKQQPSA-N
MW173.23 g/mol
LogP1.06
Rot. Bonds

About (7S,7aS)-4-fluoro-1,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrole

(7S,7aS)-4-fluoro-1,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrole (PubChem CID 177009188) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is (7S,7aS)-4-fluoro-1,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrole.

Molecular Properties

Compound Name(7S,7aS)-4-fluoro-1,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrole
PubChem CID177009188
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name(7S,7aS)-4-fluoro-1,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrole
SMILESC[C@@H]1OCC(F)C2CCN(C)[C@@H]21
InChIInChI=1S/C9H16FNO/c1-6-9-7(3-4-11(9)2)8(10)5-12-6/h6-9H,3-5H2,1-2H3/t6-,7?,8?,9+/m0/s1
InChIKeyDSKVOJDRUBLWGD-DFAZKQQPSA-N
XLogP1.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7S,7aS)-4-fluoro-1,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrole with MolForge

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Related Compounds

(2S)-6-fluoro-3,6-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane
CID 170385886
2-fluoro-8a-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-indolizine
CID 171454002
(8aS)-7,7-difluoro-8a-(propan-2-yloxymethyl)-1,2,3,5,6,8-hexahydroindolizine
CID 171769711
(2R)-3-fluoro-1,3-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine
CID 175612151
(2S)-4-fluoro-1,4-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine
CID 175612152
(2R)-3-fluoro-1,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine
CID 175612199
(2S,4S)-4-fluoro-1-methyl-2-[(1S)-1-[(2R)-3-methylbutan-2-yl]oxyethyl]pyrrolidine
CID 175614273
4-(Fluoromethyl)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine
CID 176568453
4-Fluoro-4-methyl-6-propan-2-yl-3-oxa-6-azabicyclo[3.2.1]octane
CID 176594302
(2R,8aS)-2-fluoro-8a-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-indolizine
CID 176610739
(2S,3S)-3-(difluoromethyl)-2-[(1S)-1-ethoxyethyl]-1-methylpyrrolidine
CID 176664569
2-(Butan-2-yloxymethyl)-4-(fluoromethyl)-1-methylpyrrolidine
CID 176926913

Frequently Asked Questions

What is the IUPAC name of (7S,7aS)-4-fluoro-1,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrole?
The IUPAC name of (7S,7aS)-4-fluoro-1,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrole (CID 177009188) is (7S,7aS)-4-fluoro-1,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrole.
What is the SMILES notation for (7S,7aS)-4-fluoro-1,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrole?
The canonical SMILES for (7S,7aS)-4-fluoro-1,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrole is C[C@@H]1OCC(F)C2CCN(C)[C@@H]21.
What is the InChIKey of (7S,7aS)-4-fluoro-1,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrole?
The InChIKey is DSKVOJDRUBLWGD-DFAZKQQPSA-N. The full InChI is InChI=1S/C9H16FNO/c1-6-9-7(3-4-11(9)2)8(10)5-12-6/h6-9H,3-5H2,1-2H3/t6-,7?,8?,9+/m0/s1.
What are the key properties of (7S,7aS)-4-fluoro-1,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrole?
(7S,7aS)-4-fluoro-1,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrole has a molecular weight of 173.23 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aS)-4-fluoro-1,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrole is sourced from PubChem (CID 177009188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).