(4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C12H20N2O3 — CID 56775101

IUPAC(4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(C3CCOCC3)C[C@H]21
InChIInChI=1S/C12H20N2O3/c1-13-10-6-14(9-2-4-16-5-3-9)7-11(10)17-8-12(13)15/h9-11H,2-8H2,1H3/t10-,11+/m1/s1
InChIKeyDKKPDAZGLRHNIU-MNOVXSKESA-N
MW240.30 g/mol
LogP-0.29
Rot. Bonds1

About (4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775101) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775101
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(C3CCOCC3)C[C@H]21
InChIInChI=1S/C12H20N2O3/c1-13-10-6-14(9-2-4-16-5-3-9)7-11(10)17-8-12(13)15/h9-11H,2-8H2,1H3/t10-,11+/m1/s1
InChIKeyDKKPDAZGLRHNIU-MNOVXSKESA-N
XLogP-0.29
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,7aR)-4-(cyclopropylmethyl)-6-(oxan-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97377358
(4aR,7aR)-4-ethyl-6-(oxane-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402660
(4aR,7aR)-4-(2-methylpropyl)-6-(oxane-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508899
(4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774948
(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774961
(4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775013
(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775015
(4aR,7aS)-6-cyclobutyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775092
(4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775122
(4aR,7aS)-4-(2-methoxyethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775124
(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775127
(4aR,7aS)-6-acetyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775306

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775101) is (4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CN1C(=O)CO[C@H]2CN(C3CCOCC3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is DKKPDAZGLRHNIU-MNOVXSKESA-N. The full InChI is InChI=1S/C12H20N2O3/c1-13-10-6-14(9-2-4-16-5-3-9)7-11(10)17-8-12(13)15/h9-11H,2-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of (4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 240.30 g/mol, XLogP of -0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).