(4aS,7R,7aR)-4-cyclopropylsulfonyl-7-(2-methylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C14H25NO4S — CID 97365316

IUPAC(4aS,7R,7aR)-4-cyclopropylsulfonyl-7-(2-methylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCC(C)CO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)C1CC1
InChIInChI=1S/C14H25NO4S/c1-10(2)9-19-13-6-5-12-14(13)18-8-7-15(12)20(16,17)11-3-4-11/h10-14H,3-9H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyHOEMGJIBNXYMNY-BFHYXJOUSA-N
MW303.42 g/mol
LogP1.38
Rot. Bonds5

About (4aS,7R,7aR)-4-cyclopropylsulfonyl-7-(2-methylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7R,7aR)-4-cyclopropylsulfonyl-7-(2-methylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97365316) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-cyclopropylsulfonyl-7-(2-methylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-cyclopropylsulfonyl-7-(2-methylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97365316
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name(4aS,7R,7aR)-4-cyclopropylsulfonyl-7-(2-methylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCC(C)CO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)C1CC1
InChIInChI=1S/C14H25NO4S/c1-10(2)9-19-13-6-5-12-14(13)18-8-7-15(12)20(16,17)11-3-4-11/h10-14H,3-9H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyHOEMGJIBNXYMNY-BFHYXJOUSA-N
XLogP1.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-cyclopropylsulfonyl-7-(2-methylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-4-cyclopropylsulfonyl-7-(2-methylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97365316) is (4aS,7R,7aR)-4-cyclopropylsulfonyl-7-(2-methylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-4-cyclopropylsulfonyl-7-(2-methylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-4-cyclopropylsulfonyl-7-(2-methylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CC(C)CO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)C1CC1.
What is the InChIKey of (4aS,7R,7aR)-4-cyclopropylsulfonyl-7-(2-methylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is HOEMGJIBNXYMNY-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-10(2)9-19-13-6-5-12-14(13)18-8-7-15(12)20(16,17)11-3-4-11/h10-14H,3-9H2,1-2H3/t12-,13+,14+/m0/s1.
What are the key properties of (4aS,7R,7aR)-4-cyclopropylsulfonyl-7-(2-methylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-4-cyclopropylsulfonyl-7-(2-methylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 303.42 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-cyclopropylsulfonyl-7-(2-methylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97365316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).