(4aR,7aR)-4-(cyclopropylmethyl)-6-(oxan-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C16H26N2O3 — CID 97377358

IUPAC(4aR,7aR)-4-(cyclopropylmethyl)-6-(oxan-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CN(CC3CCOCC3)C[C@H]2N1CC1CC1
InChIInChI=1S/C16H26N2O3/c19-16-11-21-15-10-17(7-13-3-5-20-6-4-13)9-14(15)18(16)8-12-1-2-12/h12-15H,1-11H2/t14-,15-/m1/s1
InChIKeyRRFJTOQEAZSVKG-HUUCEWRRSA-N
MW294.39 g/mol
LogP0.73
Rot. Bonds4

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

(4aR,7aR)-4-(cyclopropylmethyl)-6-(oxan-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97377358) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is (4aR,7aR)-4-(cyclopropylmethyl)-6-(oxan-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-4-(cyclopropylmethyl)-6-(oxan-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97377358
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name(4aR,7aR)-4-(cyclopropylmethyl)-6-(oxan-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CN(CC3CCOCC3)C[C@H]2N1CC1CC1
InChIInChI=1S/C16H26N2O3/c19-16-11-21-15-10-17(7-13-3-5-20-6-4-13)9-14(15)18(16)8-12-1-2-12/h12-15H,1-11H2/t14-,15-/m1/s1
InChIKeyRRFJTOQEAZSVKG-HUUCEWRRSA-N
XLogP0.73
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(cyclopropylmethyl)-6-(oxan-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-4-(cyclopropylmethyl)-6-(oxan-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 97377358) is (4aR,7aR)-4-(cyclopropylmethyl)-6-(oxan-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-4-(cyclopropylmethyl)-6-(oxan-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-4-(cyclopropylmethyl)-6-(oxan-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@@H]2CN(CC3CCOCC3)C[C@H]2N1CC1CC1.
What is the InChIKey of (4aR,7aR)-4-(cyclopropylmethyl)-6-(oxan-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is RRFJTOQEAZSVKG-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H26N2O3/c19-16-11-21-15-10-17(7-13-3-5-20-6-4-13)9-14(15)18(16)8-12-1-2-12/h12-15H,1-11H2/t14-,15-/m1/s1.
What are the key properties of (4aR,7aR)-4-(cyclopropylmethyl)-6-(oxan-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-4-(cyclopropylmethyl)-6-(oxan-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 294.39 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(cyclopropylmethyl)-6-(oxan-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97377358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).