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

C11H19NO4S — CID 97380481

IUPAC(4aS,7R,7aR)-4-cyclopropylsulfonyl-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)C1CC1
InChIInChI=1S/C11H19NO4S/c1-15-10-5-4-9-11(10)16-7-6-12(9)17(13,14)8-2-3-8/h8-11H,2-7H2,1H3/t9-,10+,11+/m0/s1
InChIKeyHZCGQFVXCXACCR-HBNTYKKESA-N
MW261.34 g/mol
LogP0.36
Rot. Bonds3

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

(4aS,7R,7aR)-4-cyclopropylsulfonyl-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97380481) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-cyclopropylsulfonyl-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-cyclopropylsulfonyl-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97380481
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name(4aS,7R,7aR)-4-cyclopropylsulfonyl-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)C1CC1
InChIInChI=1S/C11H19NO4S/c1-15-10-5-4-9-11(10)16-7-6-12(9)17(13,14)8-2-3-8/h8-11H,2-7H2,1H3/t9-,10+,11+/m0/s1
InChIKeyHZCGQFVXCXACCR-HBNTYKKESA-N
XLogP0.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.36
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-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-4-cyclopropylsulfonyl-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97380481) is (4aS,7R,7aR)-4-cyclopropylsulfonyl-7-methoxy-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-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-4-cyclopropylsulfonyl-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)C1CC1.
What is the InChIKey of (4aS,7R,7aR)-4-cyclopropylsulfonyl-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is HZCGQFVXCXACCR-HBNTYKKESA-N. The full InChI is InChI=1S/C11H19NO4S/c1-15-10-5-4-9-11(10)16-7-6-12(9)17(13,14)8-2-3-8/h8-11H,2-7H2,1H3/t9-,10+,11+/m0/s1.
What are the key properties of (4aS,7R,7aR)-4-cyclopropylsulfonyl-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-4-cyclopropylsulfonyl-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 261.34 g/mol, XLogP of 0.36, 3 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-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97380481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).