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

C10H17NO3 — CID 118414065

IUPAC(7R,7aS)-7-(2-hydroxyethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2[C@H](CCO)CC(=O)N21
InChIInChI=1S/C10H17NO3/c1-10(2)11-8(6-14-10)7(3-4-12)5-9(11)13/h7-8,12H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyOTDSBLNRNGRRDH-HTQZYQBOSA-N
MW199.25 g/mol
LogP0.35
Rot. Bonds2

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

(7R,7aS)-7-(2-hydroxyethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414065) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (7R,7aS)-7-(2-hydroxyethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7R,7aS)-7-(2-hydroxyethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414065
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(7R,7aS)-7-(2-hydroxyethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2[C@H](CCO)CC(=O)N21
InChIInChI=1S/C10H17NO3/c1-10(2)11-8(6-14-10)7(3-4-12)5-9(11)13/h7-8,12H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyOTDSBLNRNGRRDH-HTQZYQBOSA-N
XLogP0.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7R,7aS)-7-(2-hydroxyethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (7R,7aS)-7-(2-hydroxyethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414065) is (7R,7aS)-7-(2-hydroxyethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (7R,7aS)-7-(2-hydroxyethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (7R,7aS)-7-(2-hydroxyethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC1(C)OC[C@@H]2[C@H](CCO)CC(=O)N21.
What is the InChIKey of (7R,7aS)-7-(2-hydroxyethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is OTDSBLNRNGRRDH-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2)11-8(6-14-10)7(3-4-12)5-9(11)13/h7-8,12H,3-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of (7R,7aS)-7-(2-hydroxyethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(7R,7aS)-7-(2-hydroxyethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 199.25 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,7aS)-7-(2-hydroxyethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).