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

C15H26N2O2 — CID 56775007

IUPAC(4aR,7aS)-4-(cyclopropylmethyl)-6-(3-methylbutyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)CCN1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1
InChIInChI=1S/C15H26N2O2/c1-11(2)5-6-16-8-13-14(9-16)19-10-15(18)17(13)7-12-3-4-12/h11-14H,3-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyRBBSLSBNMYZRRU-KGLIPLIRSA-N
MW266.38 g/mol
LogP1.35
Rot. Bonds5

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

(4aR,7aS)-4-(cyclopropylmethyl)-6-(3-methylbutyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775007) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is (4aR,7aS)-4-(cyclopropylmethyl)-6-(3-methylbutyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-(cyclopropylmethyl)-6-(3-methylbutyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775007
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name(4aR,7aS)-4-(cyclopropylmethyl)-6-(3-methylbutyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)CCN1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1
InChIInChI=1S/C15H26N2O2/c1-11(2)5-6-16-8-13-14(9-16)19-10-15(18)17(13)7-12-3-4-12/h11-14H,3-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyRBBSLSBNMYZRRU-KGLIPLIRSA-N
XLogP1.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-(3-methylbutyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-(3-methylbutyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775007) is (4aR,7aS)-4-(cyclopropylmethyl)-6-(3-methylbutyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-(cyclopropylmethyl)-6-(3-methylbutyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-(cyclopropylmethyl)-6-(3-methylbutyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CC(C)CCN1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4-(cyclopropylmethyl)-6-(3-methylbutyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is RBBSLSBNMYZRRU-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-11(2)5-6-16-8-13-14(9-16)19-10-15(18)17(13)7-12-3-4-12/h11-14H,3-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-4-(cyclopropylmethyl)-6-(3-methylbutyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-(cyclopropylmethyl)-6-(3-methylbutyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 266.38 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(cyclopropylmethyl)-6-(3-methylbutyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).