(4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C16H22N2O2 — CID 97365948

IUPAC(4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cncc(O[C@H]2CC[C@H]3[C@H]2OCCN3C2CCC2)c1
InChIInChI=1S/C16H22N2O2/c1-3-12(4-1)18-9-10-19-16-14(18)6-7-15(16)20-13-5-2-8-17-11-13/h2,5,8,11-12,14-16H,1,3-4,6-7,9-10H2/t14-,15-,16+/m0/s1
InChIKeyLTAYJRNCKHPMIG-HRCADAONSA-N
MW274.36 g/mol
LogP2.24
Rot. Bonds3

About (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97365948) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97365948
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cncc(O[C@H]2CC[C@H]3[C@H]2OCCN3C2CCC2)c1
InChIInChI=1S/C16H22N2O2/c1-3-12(4-1)18-9-10-19-16-14(18)6-7-15(16)20-13-5-2-8-17-11-13/h2,5,8,11-12,14-16H,1,3-4,6-7,9-10H2/t14-,15-,16+/m0/s1
InChIKeyLTAYJRNCKHPMIG-HRCADAONSA-N
XLogP2.24
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97365948) is (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is c1cncc(O[C@H]2CC[C@H]3[C@H]2OCCN3C2CCC2)c1.
What is the InChIKey of (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is LTAYJRNCKHPMIG-HRCADAONSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-12(4-1)18-9-10-19-16-14(18)6-7-15(16)20-13-5-2-8-17-11-13/h2,5,8,11-12,14-16H,1,3-4,6-7,9-10H2/t14-,15-,16+/m0/s1.
What are the key properties of (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 274.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97365948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).