(4aR,7R,7aR)-7-ethoxy-4-pyridin-3-ylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C14H20N2O4S — CID 124826527

IUPAC(4aR,7R,7aR)-7-ethoxy-4-pyridin-3-ylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCCO[C@@H]1CC[C@@H]2[C@H]1OCCN2S(=O)(=O)c1cccnc1
InChIInChI=1S/C14H20N2O4S/c1-2-19-13-6-5-12-14(13)20-9-8-16(12)21(17,18)11-4-3-7-15-10-11/h3-4,7,10,12-14H,2,5-6,8-9H2,1H3/t12-,13-,14-/m1/s1
InChIKeyNMOIGPQTOGYOIJ-MGPQQGTHSA-N
MW312.39 g/mol
LogP1.04
Rot. Bonds4

About (4aR,7R,7aR)-7-ethoxy-4-pyridin-3-ylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aR,7R,7aR)-7-ethoxy-4-pyridin-3-ylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 124826527) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is (4aR,7R,7aR)-7-ethoxy-4-pyridin-3-ylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7R,7aR)-7-ethoxy-4-pyridin-3-ylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID124826527
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name(4aR,7R,7aR)-7-ethoxy-4-pyridin-3-ylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCCO[C@@H]1CC[C@@H]2[C@H]1OCCN2S(=O)(=O)c1cccnc1
InChIInChI=1S/C14H20N2O4S/c1-2-19-13-6-5-12-14(13)20-9-8-16(12)21(17,18)11-4-3-7-15-10-11/h3-4,7,10,12-14H,2,5-6,8-9H2,1H3/t12-,13-,14-/m1/s1
InChIKeyNMOIGPQTOGYOIJ-MGPQQGTHSA-N
XLogP1.04
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7R,7aR)-7-ethoxy-4-pyridin-3-ylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Launch Full Analysis

Related Compounds

(4aS,7S,7aR)-4-methylsulfonyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365943
(4aS,7S,7aR)-4-ethylsulfonyl-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155824185
(4aS,7R,7aR)-7-ethoxy-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365289
(4aS,7S,7aR)-4-methylsulfonyl-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366052
(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
N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine
CID 134074402
(4aR,7R,7aS)-4-(2-ethoxyethyl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124826757
(4aS,7R,7aR)-4-(2-methoxyethyl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365562
(4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365591
1-[(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-pyridin-2-ylethanone
CID 124826822
(4aR,7R,7aR)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788724
(4aR,7R,7aR)-7-(pyridin-3-ylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133144872

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,7aR)-7-ethoxy-4-pyridin-3-ylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aR,7R,7aR)-7-ethoxy-4-pyridin-3-ylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 124826527) is (4aR,7R,7aR)-7-ethoxy-4-pyridin-3-ylsulfonyl-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-pyridin-3-ylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aR,7R,7aR)-7-ethoxy-4-pyridin-3-ylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CCO[C@@H]1CC[C@@H]2[C@H]1OCCN2S(=O)(=O)c1cccnc1.
What is the InChIKey of (4aR,7R,7aR)-7-ethoxy-4-pyridin-3-ylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is NMOIGPQTOGYOIJ-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-19-13-6-5-12-14(13)20-9-8-16(12)21(17,18)11-4-3-7-15-10-11/h3-4,7,10,12-14H,2,5-6,8-9H2,1H3/t12-,13-,14-/m1/s1.
What are the key properties of (4aR,7R,7aR)-7-ethoxy-4-pyridin-3-ylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aR,7R,7aR)-7-ethoxy-4-pyridin-3-ylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 312.39 g/mol, XLogP of 1.04, 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-pyridin-3-ylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 124826527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).