(2R,7aR)-7a-(4-chlorophenyl)-2-(hydroxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C13H14ClNO3 — CID 10730576

IUPAC(2R,7aR)-7a-(4-chlorophenyl)-2-(hydroxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CC[C@]2(c3ccc(Cl)cc3)O[C@@H](CO)CN12
InChIInChI=1S/C13H14ClNO3/c14-10-3-1-9(2-4-10)13-6-5-12(17)15(13)7-11(8-16)18-13/h1-4,11,16H,5-8H2/t11-,13-/m1/s1
InChIKeyAWBXGIBCUPSNSP-DGCLKSJQSA-N
MW267.71 g/mol
LogP1.51
Rot. Bonds2

About (2R,7aR)-7a-(4-chlorophenyl)-2-(hydroxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(2R,7aR)-7a-(4-chlorophenyl)-2-(hydroxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 10730576) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is (2R,7aR)-7a-(4-chlorophenyl)-2-(hydroxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(2R,7aR)-7a-(4-chlorophenyl)-2-(hydroxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID10730576
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name(2R,7aR)-7a-(4-chlorophenyl)-2-(hydroxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CC[C@]2(c3ccc(Cl)cc3)O[C@@H](CO)CN12
InChIInChI=1S/C13H14ClNO3/c14-10-3-1-9(2-4-10)13-6-5-12(17)15(13)7-11(8-16)18-13/h1-4,11,16H,5-8H2/t11-,13-/m1/s1
InChIKeyAWBXGIBCUPSNSP-DGCLKSJQSA-N
XLogP1.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,7aR)-7a-(4-chlorophenyl)-2-(hydroxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (2R,7aR)-7a-(4-chlorophenyl)-2-(hydroxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 10730576) is (2R,7aR)-7a-(4-chlorophenyl)-2-(hydroxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (2R,7aR)-7a-(4-chlorophenyl)-2-(hydroxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (2R,7aR)-7a-(4-chlorophenyl)-2-(hydroxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is O=C1CC[C@]2(c3ccc(Cl)cc3)O[C@@H](CO)CN12.
What is the InChIKey of (2R,7aR)-7a-(4-chlorophenyl)-2-(hydroxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is AWBXGIBCUPSNSP-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-10-3-1-9(2-4-10)13-6-5-12(17)15(13)7-11(8-16)18-13/h1-4,11,16H,5-8H2/t11-,13-/m1/s1.
What are the key properties of (2R,7aR)-7a-(4-chlorophenyl)-2-(hydroxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(2R,7aR)-7a-(4-chlorophenyl)-2-(hydroxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 267.71 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7aR)-7a-(4-chlorophenyl)-2-(hydroxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 10730576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).