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

C15H25NO2 — CID 124869709

IUPAC(4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESC=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2CC1CC1
InChIInChI=1S/C15H25NO2/c1-2-8-17-11-13-5-6-14-15(13)18-9-7-16(14)10-12-3-4-12/h2,12-15H,1,3-11H2/t13-,14+,15-/m0/s1
InChIKeyYZNOWRGIXREDML-ZNMIVQPWSA-N
MW251.37 g/mol
LogP2.08
Rot. Bonds6

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

(4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 124869709) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID124869709
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESC=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2CC1CC1
InChIInChI=1S/C15H25NO2/c1-2-8-17-11-13-5-6-14-15(13)18-9-7-16(14)10-12-3-4-12/h2,12-15H,1,3-11H2/t13-,14+,15-/m0/s1
InChIKeyYZNOWRGIXREDML-ZNMIVQPWSA-N
XLogP2.08
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131663256
(4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124910242
N-[2-[(4aS,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]acetamide
CID 131662836
(3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379132
(4aS,7R,7aR)-4-(cyclopropylmethyl)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380477
[(4aR,7aR)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone
CID 133136249
4-(4-fluorophenyl)sulfonyl-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131643216
[7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 131644061
[(4aR,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,4-difluorophenyl)methanone
CID 124869052
[(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone
CID 97403483
[(4aS,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 133142594
[7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone
CID 134078285

Frequently Asked Questions

What is the IUPAC name of (4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 124869709) is (4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2CC1CC1.
What is the InChIKey of (4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is YZNOWRGIXREDML-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H25NO2/c1-2-8-17-11-13-5-6-14-15(13)18-9-7-16(14)10-12-3-4-12/h2,12-15H,1,3-11H2/t13-,14+,15-/m0/s1.
What are the key properties of (4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 251.37 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 124869709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).