(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine

C7H13NO — CID 28796216

IUPAC(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
SMILESC1C[C@H]2NCCO[C@@H]2C1
InChIInChI=1S/C7H13NO/c1-2-6-7(3-1)9-5-4-8-6/h6-8H,1-5H2/t6-,7-/m1/s1
InChIKeyFVHPPCBSLJVBQR-RNFRBKRXSA-N
MW127.19 g/mol
LogP0.53
Rot. Bonds

About (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine

(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine (PubChem CID 28796216) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
PubChem CID28796216
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
SMILESC1C[C@H]2NCCO[C@@H]2C1
InChIInChI=1S/C7H13NO/c1-2-6-7(3-1)9-5-4-8-6/h6-8H,1-5H2/t6-,7-/m1/s1
InChIKeyFVHPPCBSLJVBQR-RNFRBKRXSA-N
XLogP0.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine?
The IUPAC name of (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine (CID 28796216) is (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine is C1C[C@H]2NCCO[C@@H]2C1.
What is the InChIKey of (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine?
The InChIKey is FVHPPCBSLJVBQR-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H13NO/c1-2-6-7(3-1)9-5-4-8-6/h6-8H,1-5H2/t6-,7-/m1/s1.
What are the key properties of (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine?
(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine has a molecular weight of 127.19 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine is sourced from PubChem (CID 28796216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).