(3S,7aR)-7a-methoxycarbonyl-5-oxo-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid

C12H17NO6 — CID 59077841

IUPAC(3S,7aR)-7a-methoxycarbonyl-5-oxo-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)C)N1C(=O)C(C(=O)O)C2
InChIInChI=1S/C12H17NO6/c1-6(2)9-13-8(14)7(10(15)16)4-12(13,5-19-9)11(17)18-3/h6-7,9H,4-5H2,1-3H3,(H,15,16)/t7?,9-,12+/m0/s1
InChIKeyWKLZNUIBGOEBRV-XIYAFUFESA-N
MW271.27 g/mol
LogP-0.16
Rot. Bonds3

About (3S,7aR)-7a-methoxycarbonyl-5-oxo-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid

(3S,7aR)-7a-methoxycarbonyl-5-oxo-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid (PubChem CID 59077841) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is (3S,7aR)-7a-methoxycarbonyl-5-oxo-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid.

Molecular Properties

Compound Name(3S,7aR)-7a-methoxycarbonyl-5-oxo-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
PubChem CID59077841
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name(3S,7aR)-7a-methoxycarbonyl-5-oxo-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)C)N1C(=O)C(C(=O)O)C2
InChIInChI=1S/C12H17NO6/c1-6(2)9-13-8(14)7(10(15)16)4-12(13,5-19-9)11(17)18-3/h6-7,9H,4-5H2,1-3H3,(H,15,16)/t7?,9-,12+/m0/s1
InChIKeyWKLZNUIBGOEBRV-XIYAFUFESA-N
XLogP-0.16
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,6S,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10967072
6-O-ethyl 7a-O-methyl (3S,6R,7aR)-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 10969020
(3S,7aR)-3-tert-Butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-7a-carboxylic Acid Methyl Ester
CID 11053798
methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11288295
(3S,6R,7aR)-3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
CID 11833469
methyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11346231
(7aS)-6-fluoro-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
CID 141470040
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-1,6,7-trimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 23651092
dimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 53497198
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
methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10660782
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

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-7a-methoxycarbonyl-5-oxo-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
The IUPAC name of (3S,7aR)-7a-methoxycarbonyl-5-oxo-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid (CID 59077841) is (3S,7aR)-7a-methoxycarbonyl-5-oxo-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid.
What is the SMILES notation for (3S,7aR)-7a-methoxycarbonyl-5-oxo-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
The canonical SMILES for (3S,7aR)-7a-methoxycarbonyl-5-oxo-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid is COC(=O)[C@@]12CO[C@@H](C(C)C)N1C(=O)C(C(=O)O)C2.
What is the InChIKey of (3S,7aR)-7a-methoxycarbonyl-5-oxo-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
The InChIKey is WKLZNUIBGOEBRV-XIYAFUFESA-N. The full InChI is InChI=1S/C12H17NO6/c1-6(2)9-13-8(14)7(10(15)16)4-12(13,5-19-9)11(17)18-3/h6-7,9H,4-5H2,1-3H3,(H,15,16)/t7?,9-,12+/m0/s1.
What are the key properties of (3S,7aR)-7a-methoxycarbonyl-5-oxo-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
(3S,7aR)-7a-methoxycarbonyl-5-oxo-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-7a-methoxycarbonyl-5-oxo-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid is sourced from PubChem (CID 59077841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).