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

C16H22N2O2 — CID 97365832

IUPAC(4aS,7S,7aR)-7-prop-2-enoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESC=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccccn1
InChIInChI=1S/C16H22N2O2/c1-2-10-19-15-7-6-14-16(15)20-11-9-18(14)12-13-5-3-4-8-17-13/h2-5,8,14-16H,1,6-7,9-12H2/t14-,15-,16+/m0/s1
InChIKeyHNQNFSNABOBAIF-HRCADAONSA-N
MW274.36 g/mol
LogP2.02
Rot. Bonds5

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

(4aS,7S,7aR)-7-prop-2-enoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97365832) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4aS,7S,7aR)-7-prop-2-enoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-7-prop-2-enoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97365832
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(4aS,7S,7aR)-7-prop-2-enoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESC=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccccn1
InChIInChI=1S/C16H22N2O2/c1-2-10-19-15-7-6-14-16(15)20-11-9-18(14)12-13-5-3-4-8-17-13/h2-5,8,14-16H,1,6-7,9-12H2/t14-,15-,16+/m0/s1
InChIKeyHNQNFSNABOBAIF-HRCADAONSA-N
XLogP2.02
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aS,7R,7aR)-7-methoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380462
(3S,3aS,7aR)-3-prop-2-enoxy-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155845560
(4aS,7R,7aR)-4-(furan-2-ylmethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380702
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155835093
(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380518
(4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171696133
2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 171696402
(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155837543
(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 171695807
(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693428
2-[(4aR,7S,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N,N-diethylethanamine
CID 125189678
(4aS,7S,7aR)-4-methylsulfonyl-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366052

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-7-prop-2-enoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-7-prop-2-enoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97365832) is (4aS,7S,7aR)-7-prop-2-enoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aR)-7-prop-2-enoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-7-prop-2-enoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccccn1.
What is the InChIKey of (4aS,7S,7aR)-7-prop-2-enoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is HNQNFSNABOBAIF-HRCADAONSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-10-19-15-7-6-14-16(15)20-11-9-18(14)12-13-5-3-4-8-17-13/h2-5,8,14-16H,1,6-7,9-12H2/t14-,15-,16+/m0/s1.
What are the key properties of (4aS,7S,7aR)-7-prop-2-enoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-7-prop-2-enoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 274.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-7-prop-2-enoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97365832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).