(1R,7aS)-1-(hydroxymethyl)-1-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one

C8H13NO3 — CID 11969905

IUPAC(1R,7aS)-1-(hydroxymethyl)-1-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one
SMILESC[C@@]1(CO)OC(=O)N2CCC[C@H]21
InChIInChI=1S/C8H13NO3/c1-8(5-10)6-3-2-4-9(6)7(11)12-8/h6,10H,2-5H2,1H3/t6-,8-/m0/s1
InChIKeySCECFTYZWZQGCR-XPUUQOCRSA-N
MW171.20 g/mol
LogP0.35
Rot. Bonds1

About (1R,7aS)-1-(hydroxymethyl)-1-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one

(1R,7aS)-1-(hydroxymethyl)-1-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 11969905) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (1R,7aS)-1-(hydroxymethyl)-1-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(1R,7aS)-1-(hydroxymethyl)-1-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID11969905
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(1R,7aS)-1-(hydroxymethyl)-1-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one
SMILESC[C@@]1(CO)OC(=O)N2CCC[C@H]21
InChIInChI=1S/C8H13NO3/c1-8(5-10)6-3-2-4-9(6)7(11)12-8/h6,10H,2-5H2,1H3/t6-,8-/m0/s1
InChIKeySCECFTYZWZQGCR-XPUUQOCRSA-N
XLogP0.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,7aS)-1-(hydroxymethyl)-1-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (1R,7aS)-1-(hydroxymethyl)-1-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one (CID 11969905) is (1R,7aS)-1-(hydroxymethyl)-1-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (1R,7aS)-1-(hydroxymethyl)-1-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (1R,7aS)-1-(hydroxymethyl)-1-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one is C[C@@]1(CO)OC(=O)N2CCC[C@H]21.
What is the InChIKey of (1R,7aS)-1-(hydroxymethyl)-1-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is SCECFTYZWZQGCR-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(5-10)6-3-2-4-9(6)7(11)12-8/h6,10H,2-5H2,1H3/t6-,8-/m0/s1.
What are the key properties of (1R,7aS)-1-(hydroxymethyl)-1-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one?
(1R,7aS)-1-(hydroxymethyl)-1-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 171.20 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aS)-1-(hydroxymethyl)-1-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 11969905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).