(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

C14H22N2O3 — CID 125194556

IUPAC(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
SMILESCCO[C@@H]1CC[C@@H]2[C@H]1OCCN2Cc1cc(C)on1
InChIInChI=1S/C14H22N2O3/c1-3-17-13-5-4-12-14(13)18-7-6-16(12)9-11-8-10(2)19-15-11/h8,12-14H,3-7,9H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyLLQLNKLMPQLPIY-MGPQQGTHSA-N
MW266.34 g/mol
LogP1.75
Rot. Bonds4

About (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

(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 (PubChem CID 125194556) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125194556
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name(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
SMILESCCO[C@@H]1CC[C@@H]2[C@H]1OCCN2Cc1cc(C)on1
InChIInChI=1S/C14H22N2O3/c1-3-17-13-5-4-12-14(13)18-7-6-16(12)9-11-8-10(2)19-15-11/h8,12-14H,3-7,9H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyLLQLNKLMPQLPIY-MGPQQGTHSA-N
XLogP1.75
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-ethoxy-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365782
(4aS,7R,7aR)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127021662
(3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133136536
(4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 98811276
(4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155828784
(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365870
(4aS,7S,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366001
(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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365603
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380580
(4aS,7R,7aR)-7-methoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380462

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@@H]1CC[C@@H]2[C@H]1OCCN2Cc1cc(C)on1.
What is the InChIKey of (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?
The InChIKey is LLQLNKLMPQLPIY-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-17-13-5-4-12-14(13)18-7-6-16(12)9-11-8-10(2)19-15-11/h8,12-14H,3-7,9H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 266.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125194556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).