(3aR,7R)-2,2-dimethyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one

C14H17NO3 — CID 10610497

IUPAC(3aR,7R)-2,2-dimethyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
SMILESCC1(C)C[C@@H]2C(=O)OC[C@@H](c3ccccc3)N2O1
InChIInChI=1S/C14H17NO3/c1-14(2)8-11-13(16)17-9-12(15(11)18-14)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyTVNVCWHWRVKDBZ-NEPJUHHUSA-N
MW247.29 g/mol
LogP2.07
Rot. Bonds1

About (3aR,7R)-2,2-dimethyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one

(3aR,7R)-2,2-dimethyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one (PubChem CID 10610497) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3aR,7R)-2,2-dimethyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name(3aR,7R)-2,2-dimethyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
PubChem CID10610497
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3aR,7R)-2,2-dimethyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
SMILESCC1(C)C[C@@H]2C(=O)OC[C@@H](c3ccccc3)N2O1
InChIInChI=1S/C14H17NO3/c1-14(2)8-11-13(16)17-9-12(15(11)18-14)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyTVNVCWHWRVKDBZ-NEPJUHHUSA-N
XLogP2.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,7R)-2,2-dimethyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The IUPAC name of (3aR,7R)-2,2-dimethyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one (CID 10610497) is (3aR,7R)-2,2-dimethyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one.
What is the SMILES notation for (3aR,7R)-2,2-dimethyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The canonical SMILES for (3aR,7R)-2,2-dimethyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one is CC1(C)C[C@@H]2C(=O)OC[C@@H](c3ccccc3)N2O1.
What is the InChIKey of (3aR,7R)-2,2-dimethyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The InChIKey is TVNVCWHWRVKDBZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2)8-11-13(16)17-9-12(15(11)18-14)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (3aR,7R)-2,2-dimethyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
(3aR,7R)-2,2-dimethyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one has a molecular weight of 247.29 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R)-2,2-dimethyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one is sourced from PubChem (CID 10610497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).