(3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione

C10H15NO3 — CID 10774302

IUPAC(3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESCC(C)(C)[C@H]1OC[C@@H]2C(=O)CC(=O)N21
InChIInChI=1S/C10H15NO3/c1-10(2,3)9-11-6(5-14-9)7(12)4-8(11)13/h6,9H,4-5H2,1-3H3/t6-,9-/m1/s1
InChIKeyGRKIDWQKDGJIOA-HZGVNTEJSA-N
MW197.23 g/mol
LogP0.56
Rot. Bonds

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

(3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione (PubChem CID 10774302) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione.

Molecular Properties

Compound Name(3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
PubChem CID10774302
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESCC(C)(C)[C@H]1OC[C@@H]2C(=O)CC(=O)N21
InChIInChI=1S/C10H15NO3/c1-10(2,3)9-11-6(5-14-9)7(12)4-8(11)13/h6,9H,4-5H2,1-3H3/t6-,9-/m1/s1
InChIKeyGRKIDWQKDGJIOA-HZGVNTEJSA-N
XLogP0.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.56
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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Related Compounds

(3R,7aS)-3-tert-butyldihydro-1H-pyrrolo(1,2-c)oxazole-1,5(6H)-dione
CID 10997947
(S)-3,3-Dimethyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 10898929
(7aS)-3,3-dimethyl-hexahydropyrrolo(1,2-c)(1,3)oxazol-5-one
CID 13746928
methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11288295
3-t-Butyl-dihydro-pyrrolo[1,2-c]oxazole-1,5-dione
CID 558715
(7R,7AS)-3,3,7-Trimethyltetrahydro-3H,5H-pyrrolo[1,2-C]oxazol-5-one
CID 118414533
(1R,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 23651090
(1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 135030081
ethyl (3S,7aS)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 10802912
ethyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 24812574
3H,5H-Pyrrolo[1,2-c]oxazol-5-one, tetrahydro-3,3-dimethyl-, (R)-
CID 13746929
3,3,6-Trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 20621390

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The IUPAC name of (3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione (CID 10774302) is (3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione.
What is the SMILES notation for (3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The canonical SMILES for (3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione is CC(C)(C)[C@H]1OC[C@@H]2C(=O)CC(=O)N21.
What is the InChIKey of (3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The InChIKey is GRKIDWQKDGJIOA-HZGVNTEJSA-N. The full InChI is InChI=1S/C10H15NO3/c1-10(2,3)9-11-6(5-14-9)7(12)4-8(11)13/h6,9H,4-5H2,1-3H3/t6-,9-/m1/s1.
What are the key properties of (3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
(3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione has a molecular weight of 197.23 g/mol, XLogP of 0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione is sourced from PubChem (CID 10774302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).