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

C13H19NO6 — CID 11140659

IUPAC(3S,7aR)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)C(C(=O)O)C2
InChIInChI=1S/C13H19NO6/c1-12(2,3)10-14-8(15)7(9(16)17)5-13(14,6-20-10)11(18)19-4/h7,10H,5-6H2,1-4H3,(H,16,17)/t7?,10-,13+/m0/s1
InChIKeyCCHVMRXLGHGIGU-GLWCPXLYSA-N
MW285.30 g/mol
LogP0.23
Rot. Bonds2

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

(3S,7aR)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid (PubChem CID 11140659) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is (3S,7aR)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid.

Molecular Properties

Compound Name(3S,7aR)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
PubChem CID11140659
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name(3S,7aR)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)C(C(=O)O)C2
InChIInChI=1S/C13H19NO6/c1-12(2,3)10-14-8(15)7(9(16)17)5-13(14,6-20-10)11(18)19-4/h7,10H,5-6H2,1-4H3,(H,16,17)/t7?,10-,13+/m0/s1
InChIKeyCCHVMRXLGHGIGU-GLWCPXLYSA-N
XLogP0.23
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.23
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

(3R,7aR)-3-(1,1-Dimethylethyl)dihydro-1,5-dioxo-1H,3H-pyrrolo[1,2-c]oxazole-7a(5H)-carboxaldehyde
CID 77174616
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,7S,7aR)-3-tert-butyl-7-methoxy-6-[methoxy(methyl)carbamoyl]-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 139193482

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
The IUPAC name of (3S,7aR)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid (CID 11140659) is (3S,7aR)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid.
What is the SMILES notation for (3S,7aR)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
The canonical SMILES for (3S,7aR)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid is COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)C(C(=O)O)C2.
What is the InChIKey of (3S,7aR)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
The InChIKey is CCHVMRXLGHGIGU-GLWCPXLYSA-N. The full InChI is InChI=1S/C13H19NO6/c1-12(2,3)10-14-8(15)7(9(16)17)5-13(14,6-20-10)11(18)19-4/h7,10H,5-6H2,1-4H3,(H,16,17)/t7?,10-,13+/m0/s1.
What are the key properties of (3S,7aR)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
(3S,7aR)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid is sourced from PubChem (CID 11140659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).