(4aR,7aS)-4-[(2-fluorophenyl)methylsulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

C13H17FN2O3S — CID 120778330

IUPAC(4aR,7aS)-4-[(2-fluorophenyl)methylsulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESO=S(=O)(Cc1ccccc1F)N1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C13H17FN2O3S/c14-11-4-2-1-3-10(11)9-20(17,18)16-5-6-19-13-8-15-7-12(13)16/h1-4,12-13,15H,5-9H2/t12-,13+/m1/s1
InChIKeyLLGZUXJBHSINCU-OLZOCXBDSA-N
MW300.35 g/mol
LogP0.33
Rot. Bonds3

About (4aR,7aS)-4-[(2-fluorophenyl)methylsulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-4-[(2-fluorophenyl)methylsulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 120778330) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is (4aR,7aS)-4-[(2-fluorophenyl)methylsulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-[(2-fluorophenyl)methylsulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID120778330
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name(4aR,7aS)-4-[(2-fluorophenyl)methylsulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESO=S(=O)(Cc1ccccc1F)N1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C13H17FN2O3S/c14-11-4-2-1-3-10(11)9-20(17,18)16-5-6-19-13-8-15-7-12(13)16/h1-4,12-13,15H,5-9H2/t12-,13+/m1/s1
InChIKeyLLGZUXJBHSINCU-OLZOCXBDSA-N
XLogP0.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US11414402, Example 23
CID 142486493
1-(4-fluorophenyl)-N-[2-(morpholin-4-yl)ethyl]methanesulfonamide
CID 17741067
1-(2-fluorophenyl)-N-[2-(morpholin-4-yl)ethyl]methanesulfonamide
CID 17741239
4-((4-Fluoro-3-methylphenyl)sulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 44116890
rel-(4aS,7aS)-N-benzyl-N-methylhexahydropyrrolo[3,4-b][1,4]oxazine-6(2H)-sulfonamide acetate
CID 122559715
N-[rac-(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 122566398
N-[[4-[(3R)-3-amino-4-(2-fluorophenyl)butyl]morpholin-3-yl]methyl]cyclopropanesulfonamide
CID 59763302
1-(4-fluorophenyl)-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]methanesulfonamide
CID 40061342
1-(4-fluorophenyl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]methanesulfonamide
CID 40061344
1-(4-fluorophenyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]methanesulfonamide
CID 42958066
2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-5-methylbenzenesulfonamide
CID 43597166
3-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methylbenzenesulfonamide
CID 43597167

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(2-fluorophenyl)methylsulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-[(2-fluorophenyl)methylsulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 120778330) is (4aR,7aS)-4-[(2-fluorophenyl)methylsulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-[(2-fluorophenyl)methylsulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-[(2-fluorophenyl)methylsulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is O=S(=O)(Cc1ccccc1F)N1CCO[C@H]2CNC[C@H]21.
What is the InChIKey of (4aR,7aS)-4-[(2-fluorophenyl)methylsulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is LLGZUXJBHSINCU-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c14-11-4-2-1-3-10(11)9-20(17,18)16-5-6-19-13-8-15-7-12(13)16/h1-4,12-13,15H,5-9H2/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(2-fluorophenyl)methylsulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-[(2-fluorophenyl)methylsulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 300.35 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(2-fluorophenyl)methylsulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 120778330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).