(3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione

C14H23NO4 — CID 10890910

IUPAC(3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESCC(C)[C@@H](O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)CC2=O
InChIInChI=1S/C14H23NO4/c1-8(2)11(18)14-7-19-12(13(3,4)5)15(14)10(17)6-9(14)16/h8,11-12,18H,6-7H2,1-5H3/t11-,12-,14-/m1/s1
InChIKeyRRLHTFUPZKBEPR-YRGRVCCFSA-N
MW269.34 g/mol
LogP0.95
Rot. Bonds2

About (3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione

(3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione (PubChem CID 10890910) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione.

Molecular Properties

Compound Name(3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
PubChem CID10890910
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESCC(C)[C@@H](O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)CC2=O
InChIInChI=1S/C14H23NO4/c1-8(2)11(18)14-7-19-12(13(3,4)5)15(14)10(17)6-9(14)16/h8,11-12,18H,6-7H2,1-5H3/t11-,12-,14-/m1/s1
InChIKeyRRLHTFUPZKBEPR-YRGRVCCFSA-N
XLogP0.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135029445
(3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10859531
(3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 10880204
(3R,4S,5R,6S)-1-Aza-4-hydroxy-5-hydroxymethyl-6-isopropyl-3-methyl-7-oxabicycl[3.3.0]octan-2-one
CID 10889694
(3R,7aS)-3-tert-butyl-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10923584
(3R,7aS)-3-tert-butyl-6-hydroperoxy-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10935962
(3R,4S,5R,6S)-1-Aza-4-hydroxy-5-formyl-6-isopropyl-3-methyl-7-oxabicycl[3.3.0]octan-2-one
CID 10944177
(3R,7aR)-3-tert-butyl-7a-(hydroxymethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10966225
(3R,4S,5S,6S)-1-Aza-5-carboxyl-4-hydroxy-6-isopropyl-3-methyl-7-oxabicyclo[3.3.0]octan-2-one
CID 11010155
(1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid
CID 15043560
(1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
CID 71313546
(1S,6R,7S,7aS)-7-hydroxy-6-methyl-1-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 71776355

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The IUPAC name of (3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione (CID 10890910) is (3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione.
What is the SMILES notation for (3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The canonical SMILES for (3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione is CC(C)[C@@H](O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)CC2=O.
What is the InChIKey of (3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The InChIKey is RRLHTFUPZKBEPR-YRGRVCCFSA-N. The full InChI is InChI=1S/C14H23NO4/c1-8(2)11(18)14-7-19-12(13(3,4)5)15(14)10(17)6-9(14)16/h8,11-12,18H,6-7H2,1-5H3/t11-,12-,14-/m1/s1.
What are the key properties of (3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione?
(3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione has a molecular weight of 269.34 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione is sourced from PubChem (CID 10890910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).