(4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C17H25NO3 — CID 98811276

IUPAC(4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1cccc(OC)c1
InChIInChI=1S/C17H25NO3/c1-3-20-16-8-7-15-17(16)21-10-9-18(15)12-13-5-4-6-14(11-13)19-2/h4-6,11,15-17H,3,7-10,12H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyUCMKQJAKVPTCLE-YESZJQIVSA-N
MW291.39 g/mol
LogP2.46
Rot. Bonds5

About (4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 98811276) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID98811276
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1cccc(OC)c1
InChIInChI=1S/C17H25NO3/c1-3-20-16-8-7-15-17(16)21-10-9-18(15)12-13-5-4-6-14(11-13)19-2/h4-6,11,15-17H,3,7-10,12H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyUCMKQJAKVPTCLE-YESZJQIVSA-N
XLogP2.46
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,7S,7aR)-4-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 155876542
(4aS,7S,7aR)-7-ethoxy-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365782
(1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
CID 98817590
(4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365245
(4aR,7R,7aS)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788543
(4aR,7R,7aR)-7-ethoxy-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 125194556
(3aS,7R,7aS)-4-[(3-methoxyphenyl)methyl]-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
CID 97484835
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365965
(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388179
(4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380488
(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366008
(4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365201

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 98811276) is (4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1cccc(OC)c1.
What is the InChIKey of (4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is UCMKQJAKVPTCLE-YESZJQIVSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-20-16-8-7-15-17(16)21-10-9-18(15)12-13-5-4-6-14(11-13)19-2/h4-6,11,15-17H,3,7-10,12H2,1-2H3/t15-,16-,17+/m0/s1.
What are the key properties of (4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 291.39 g/mol, XLogP of 2.46, 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-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 98811276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).