(4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine

C12H22N2O3S — CID 124844766

IUPAC(4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine
SMILESCCN1CC[C@@H]2[C@@H](C1)OCCN2S(=O)(=O)C1CC1
InChIInChI=1S/C12H22N2O3S/c1-2-13-6-5-11-12(9-13)17-8-7-14(11)18(15,16)10-3-4-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1
InChIKeyGTXMWJVXHKIYMF-VXGBXAGGSA-N
MW274.39 g/mol
LogP0.27
Rot. Bonds3

About (4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine

(4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine (PubChem CID 124844766) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is (4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine
PubChem CID124844766
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name(4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine
SMILESCCN1CC[C@@H]2[C@@H](C1)OCCN2S(=O)(=O)C1CC1
InChIInChI=1S/C12H22N2O3S/c1-2-13-6-5-11-12(9-13)17-8-7-14(11)18(15,16)10-3-4-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1
InChIKeyGTXMWJVXHKIYMF-VXGBXAGGSA-N
XLogP0.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine with MolForge

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Related Compounds

(4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine
CID 124848650
1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one
CID 124881012
(4aR,9aR)-4-cyclopropylsulfonyl-7-(furan-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 124522216
6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridine
CID 118641587
N-[2-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 124843676
(4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98897662
(4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 124780100
[(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylcyclobutyl)methanone
CID 131686695
N,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide
CID 87008652
(4aS,7R,7aR)-4-cyclopropylsulfonyl-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380481
(4aS,7R,7aR)-4-cyclopropylsulfonyl-7-(2-methylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365316
2,4-diethylmorpholine
CID 58988021

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine (CID 124844766) is (4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine is CCN1CC[C@@H]2[C@@H](C1)OCCN2S(=O)(=O)C1CC1.
What is the InChIKey of (4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine?
The InChIKey is GTXMWJVXHKIYMF-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-2-13-6-5-11-12(9-13)17-8-7-14(11)18(15,16)10-3-4-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of (4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine?
(4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine has a molecular weight of 274.39 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine is sourced from PubChem (CID 124844766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).