(4aR,7aS)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazine

C13H19N3O4S — CID 166259306

IUPAC(4aR,7aS)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazine
SMILESCn1nc(C2CC2)cc1S(=O)(=O)N1CCO[C@@H]2COC[C@H]21
InChIInChI=1S/C13H19N3O4S/c1-15-13(6-10(14-15)9-2-3-9)21(17,18)16-4-5-20-12-8-19-7-11(12)16/h6,9,11-12H,2-5,7-8H2,1H3/t11-,12-/m1/s1
InChIKeyVWURIIBQVAKLLV-VXGBXAGGSA-N
MW313.38 g/mol
LogP0.09
Rot. Bonds3

About (4aR,7aS)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazine

(4aR,7aS)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazine (PubChem CID 166259306) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is (4aR,7aS)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazine
PubChem CID166259306
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name(4aR,7aS)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazine
SMILESCn1nc(C2CC2)cc1S(=O)(=O)N1CCO[C@@H]2COC[C@H]21
InChIInChI=1S/C13H19N3O4S/c1-15-13(6-10(14-15)9-2-3-9)21(17,18)16-4-5-20-12-8-19-7-11(12)16/h6,9,11-12H,2-5,7-8H2,1H3/t11-,12-/m1/s1
InChIKeyVWURIIBQVAKLLV-VXGBXAGGSA-N
XLogP0.09
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,6aR)-2-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175980942
7-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine
CID 169143924
(4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 51891765
4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 107327036
1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid
CID 83702839
8-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 136569953
tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane
CID 145127359
(3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 170731414
(4aR,7aS)-4-(2-ethylpyrazol-3-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 120778335
4-[2-(3-cyclopropyl-5-ethylpyrazol-1-yl)ethyl]morpholine
CID 71019550
3-cyclopropyl-1-methylpyrazole-5-carboxylic acid;hydrochloride
CID 133054193
4-(1,2-dimethylimidazol-4-yl)sulfonyl-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 128970585

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazine (CID 166259306) is (4aR,7aS)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazine is Cn1nc(C2CC2)cc1S(=O)(=O)N1CCO[C@@H]2COC[C@H]21.
What is the InChIKey of (4aR,7aS)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazine?
The InChIKey is VWURIIBQVAKLLV-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-15-13(6-10(14-15)9-2-3-9)21(17,18)16-4-5-20-12-8-19-7-11(12)16/h6,9,11-12H,2-5,7-8H2,1H3/t11-,12-/m1/s1.
What are the key properties of (4aR,7aS)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazine?
(4aR,7aS)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazine has a molecular weight of 313.38 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazine is sourced from PubChem (CID 166259306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).