(7aR)-5,7a-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-1,3-dione

C8H11NO3 — CID 146651119

IUPAC(7aR)-5,7a-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-1,3-dione
SMILESCC1CC[C@]2(C)C(=O)OC(=O)N12
InChIInChI=1S/C8H11NO3/c1-5-3-4-8(2)6(10)12-7(11)9(5)8/h5H,3-4H2,1-2H3/t5?,8-/m1/s1
InChIKeyJDTPULKMRRHQAW-XCGJVMPOSA-N
MW169.18 g/mol
LogP0.91
Rot. Bonds

About (7aR)-5,7a-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-1,3-dione

(7aR)-5,7a-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-1,3-dione (PubChem CID 146651119) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (7aR)-5,7a-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name(7aR)-5,7a-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-1,3-dione
PubChem CID146651119
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(7aR)-5,7a-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-1,3-dione
SMILESCC1CC[C@]2(C)C(=O)OC(=O)N12
InChIInChI=1S/C8H11NO3/c1-5-3-4-8(2)6(10)12-7(11)9(5)8/h5H,3-4H2,1-2H3/t5?,8-/m1/s1
InChIKeyJDTPULKMRRHQAW-XCGJVMPOSA-N
XLogP0.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7aR)-5,7a-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-1,3-dione?
The IUPAC name of (7aR)-5,7a-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-1,3-dione (CID 146651119) is (7aR)-5,7a-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-1,3-dione.
What is the SMILES notation for (7aR)-5,7a-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-1,3-dione?
The canonical SMILES for (7aR)-5,7a-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-1,3-dione is CC1CC[C@]2(C)C(=O)OC(=O)N12.
What is the InChIKey of (7aR)-5,7a-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-1,3-dione?
The InChIKey is JDTPULKMRRHQAW-XCGJVMPOSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5-3-4-8(2)6(10)12-7(11)9(5)8/h5H,3-4H2,1-2H3/t5?,8-/m1/s1.
What are the key properties of (7aR)-5,7a-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-1,3-dione?
(7aR)-5,7a-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-1,3-dione has a molecular weight of 169.18 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-5,7a-dimethyl-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-1,3-dione is sourced from PubChem (CID 146651119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).