(3aR)-7-(methoxymethyl)-1,2,3,3a-tetrahydropyrrolo[2,1-b][1,3]benzoxazin-9-one

C13H15NO3 — CID 57103005

IUPAC(3aR)-7-(methoxymethyl)-1,2,3,3a-tetrahydropyrrolo[2,1-b][1,3]benzoxazin-9-one
SMILESCOCc1ccc2c(c1)C(=O)N1CCC[C@H]1O2
InChIInChI=1S/C13H15NO3/c1-16-8-9-4-5-11-10(7-9)13(15)14-6-2-3-12(14)17-11/h4-5,7,12H,2-3,6,8H2,1H3/t12-/m1/s1
InChIKeyRQNJJMRKXZXSKL-GFCCVEGCSA-N
MW233.27 g/mol
LogP1.79
Rot. Bonds2

About (3aR)-7-(methoxymethyl)-1,2,3,3a-tetrahydropyrrolo[2,1-b][1,3]benzoxazin-9-one

(3aR)-7-(methoxymethyl)-1,2,3,3a-tetrahydropyrrolo[2,1-b][1,3]benzoxazin-9-one (PubChem CID 57103005) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (3aR)-7-(methoxymethyl)-1,2,3,3a-tetrahydropyrrolo[2,1-b][1,3]benzoxazin-9-one.

Molecular Properties

Compound Name(3aR)-7-(methoxymethyl)-1,2,3,3a-tetrahydropyrrolo[2,1-b][1,3]benzoxazin-9-one
PubChem CID57103005
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(3aR)-7-(methoxymethyl)-1,2,3,3a-tetrahydropyrrolo[2,1-b][1,3]benzoxazin-9-one
SMILESCOCc1ccc2c(c1)C(=O)N1CCC[C@H]1O2
InChIInChI=1S/C13H15NO3/c1-16-8-9-4-5-11-10(7-9)13(15)14-6-2-3-12(14)17-11/h4-5,7,12H,2-3,6,8H2,1H3/t12-/m1/s1
InChIKeyRQNJJMRKXZXSKL-GFCCVEGCSA-N
XLogP1.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR)-7-(methoxymethyl)-1,2,3,3a-tetrahydropyrrolo[2,1-b][1,3]benzoxazin-9-one?
The IUPAC name of (3aR)-7-(methoxymethyl)-1,2,3,3a-tetrahydropyrrolo[2,1-b][1,3]benzoxazin-9-one (CID 57103005) is (3aR)-7-(methoxymethyl)-1,2,3,3a-tetrahydropyrrolo[2,1-b][1,3]benzoxazin-9-one.
What is the SMILES notation for (3aR)-7-(methoxymethyl)-1,2,3,3a-tetrahydropyrrolo[2,1-b][1,3]benzoxazin-9-one?
The canonical SMILES for (3aR)-7-(methoxymethyl)-1,2,3,3a-tetrahydropyrrolo[2,1-b][1,3]benzoxazin-9-one is COCc1ccc2c(c1)C(=O)N1CCC[C@H]1O2.
What is the InChIKey of (3aR)-7-(methoxymethyl)-1,2,3,3a-tetrahydropyrrolo[2,1-b][1,3]benzoxazin-9-one?
The InChIKey is RQNJJMRKXZXSKL-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15NO3/c1-16-8-9-4-5-11-10(7-9)13(15)14-6-2-3-12(14)17-11/h4-5,7,12H,2-3,6,8H2,1H3/t12-/m1/s1.
What are the key properties of (3aR)-7-(methoxymethyl)-1,2,3,3a-tetrahydropyrrolo[2,1-b][1,3]benzoxazin-9-one?
(3aR)-7-(methoxymethyl)-1,2,3,3a-tetrahydropyrrolo[2,1-b][1,3]benzoxazin-9-one has a molecular weight of 233.27 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-7-(methoxymethyl)-1,2,3,3a-tetrahydropyrrolo[2,1-b][1,3]benzoxazin-9-one is sourced from PubChem (CID 57103005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).