(3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione

C13H19NO3 — CID 135040404

IUPAC(3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESC=CCC1C(=O)[C@H]2CO[C@H](C(C)(C)C)N2C1=O
InChIInChI=1S/C13H19NO3/c1-5-6-8-10(15)9-7-17-12(13(2,3)4)14(9)11(8)16/h5,8-9,12H,1,6-7H2,2-4H3/t8?,9-,12-/m1/s1
InChIKeyKJGUOKVLNDGJHN-LHYZIERNSA-N
MW237.30 g/mol
LogP1.36
Rot. Bonds2

About (3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione

(3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione (PubChem CID 135040404) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione.

Molecular Properties

Compound Name(3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
PubChem CID135040404
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESC=CCC1C(=O)[C@H]2CO[C@H](C(C)(C)C)N2C1=O
InChIInChI=1S/C13H19NO3/c1-5-6-8-10(15)9-7-17-12(13(2,3)4)14(9)11(8)16/h5,8-9,12H,1,6-7H2,2-4H3/t8?,9-,12-/m1/s1
InChIKeyKJGUOKVLNDGJHN-LHYZIERNSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414577
6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734576
methyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 25105083
methyl (3R,6R,7aR)-3-tert-butyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 53238190
(3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 135040435
(6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 11118079
(6R)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 22863991
(6S)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 57045113
(3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 90890877
(3S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 91115514
(R)-6,6-diallyl-3,3-dimethyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 118342901
3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118342903

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The IUPAC name of (3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione (CID 135040404) is (3R,7aR)-3-tert-butyl-6-prop-2-enyl-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-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The canonical SMILES for (3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione is C=CCC1C(=O)[C@H]2CO[C@H](C(C)(C)C)N2C1=O.
What is the InChIKey of (3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The InChIKey is KJGUOKVLNDGJHN-LHYZIERNSA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-6-8-10(15)9-7-17-12(13(2,3)4)14(9)11(8)16/h5,8-9,12H,1,6-7H2,2-4H3/t8?,9-,12-/m1/s1.
What are the key properties of (3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione?
(3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione has a molecular weight of 237.30 g/mol, XLogP of 1.36, 2 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-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione is sourced from PubChem (CID 135040404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).