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

C11H18N2O4S — CID 56775238

IUPAC(4aR,7aS)-4-(cyclopropylmethyl)-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCS(=O)(=O)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1
InChIInChI=1S/C11H18N2O4S/c1-18(15,16)12-5-9-10(6-12)17-7-11(14)13(9)4-8-2-3-8/h8-10H,2-7H2,1H3/t9-,10+/m1/s1
InChIKeyBRTSVAZCLVSFRT-ZJUUUORDSA-N
MW274.34 g/mol
LogP-0.73
Rot. Bonds3

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

(4aR,7aS)-4-(cyclopropylmethyl)-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775238) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is (4aR,7aS)-4-(cyclopropylmethyl)-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-(cyclopropylmethyl)-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775238
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name(4aR,7aS)-4-(cyclopropylmethyl)-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCS(=O)(=O)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1
InChIInChI=1S/C11H18N2O4S/c1-18(15,16)12-5-9-10(6-12)17-7-11(14)13(9)4-8-2-3-8/h8-10H,2-7H2,1H3/t9-,10+/m1/s1
InChIKeyBRTSVAZCLVSFRT-ZJUUUORDSA-N
XLogP-0.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775238) is (4aR,7aS)-4-(cyclopropylmethyl)-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-(cyclopropylmethyl)-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-(cyclopropylmethyl)-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CS(=O)(=O)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4-(cyclopropylmethyl)-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is BRTSVAZCLVSFRT-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-18(15,16)12-5-9-10(6-12)17-7-11(14)13(9)4-8-2-3-8/h8-10H,2-7H2,1H3/t9-,10+/m1/s1.
What are the key properties of (4aR,7aS)-4-(cyclopropylmethyl)-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-(cyclopropylmethyl)-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 274.34 g/mol, XLogP of -0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(cyclopropylmethyl)-6-methylsulfonyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).