tert-butyl 2-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;tert-butyl 2-(hydroxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;carbanide;iodomethane;bis(vanadium)

C25H37IN4O8V2-2 — CID 161475826

IUPACtert-butyl 2-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;tert-butyl 2-(hydroxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;carbanide;iodomethane;bis(vanadium)
SMILESCC(=O)c1nc2c(o1)CN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1Cc2nc(CO)oc2C1.[CH2-]I.[CH3-].[V].[V]
InChIInChI=1S/C12H16N2O4.C11H16N2O4.CH2I.CH3.2V/c1-7(15)10-13-8-5-14(6-9(8)17-10)11(16)18-12(2,3)4;1-11(2,3)17-10(15)13-4-7-8(5-13)16-9(6-14)12-7;1-2;;;/h5-6H2,1-4H3;14H,4-6H2,1-3H3;1H2;1H3;;/q;;2*-1;;
InChIKeyFDQHHMNIPRGXQV-UHFFFAOYSA-N
MW750.38 g/mol
LogP5.20
Rot. Bonds2

About tert-butyl 2-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;tert-butyl 2-(hydroxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;carbanide;iodomethane;bis(vanadium)

tert-butyl 2-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;tert-butyl 2-(hydroxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;carbanide;iodomethane;bis(vanadium) (PubChem CID 161475826) has the molecular formula C25H37IN4O8V2-2 and a molecular weight of 750.38 g/mol. Its IUPAC name is tert-butyl 2-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;tert-butyl 2-(hydroxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;carbanide;iodomethane;bis(vanadium).

Molecular Properties

Compound Nametert-butyl 2-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;tert-butyl 2-(hydroxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;carbanide;iodomethane;bis(vanadium)
PubChem CID161475826
Molecular FormulaC25H37IN4O8V2-2
Molecular Weight750.38 g/mol
Exact Mass750.05
IUPAC Nametert-butyl 2-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;tert-butyl 2-(hydroxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;carbanide;iodomethane;bis(vanadium)
SMILESCC(=O)c1nc2c(o1)CN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1Cc2nc(CO)oc2C1.[CH2-]I.[CH3-].[V].[V]
InChIInChI=1S/C12H16N2O4.C11H16N2O4.CH2I.CH3.2V/c1-7(15)10-13-8-5-14(6-9(8)17-10)11(16)18-12(2,3)4;1-11(2,3)17-10(15)13-4-7-8(5-13)16-9(6-14)12-7;1-2;;;/h5-6H2,1-4H3;14H,4-6H2,1-3H3;1H2;1H3;;/q;;2*-1;;
InChIKeyFDQHHMNIPRGXQV-UHFFFAOYSA-N
XLogP5.20
TPSA148.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.38
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate
CID 118798371
tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 137495556
tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 83949375
tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate
CID 131168226
tert-butyl 2-(3-hydroxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614475
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
tert-butyl 4-[2-(hydroxymethyl)-1,3-oxazol-5-yl]piperidine-1-carboxylate
CID 115051908
5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate
CID 118614041
tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane
CID 166476563
tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169217625
tert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 155595256
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;tert-butyl 2-(hydroxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;carbanide;iodomethane;bis(vanadium)?
The IUPAC name of tert-butyl 2-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;tert-butyl 2-(hydroxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;carbanide;iodomethane;bis(vanadium) (CID 161475826) is tert-butyl 2-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;tert-butyl 2-(hydroxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;carbanide;iodomethane;bis(vanadium).
What is the SMILES notation for tert-butyl 2-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;tert-butyl 2-(hydroxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;carbanide;iodomethane;bis(vanadium)?
The canonical SMILES for tert-butyl 2-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;tert-butyl 2-(hydroxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;carbanide;iodomethane;bis(vanadium) is CC(=O)c1nc2c(o1)CN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1Cc2nc(CO)oc2C1.[CH2-]I.[CH3-].[V].[V].
What is the InChIKey of tert-butyl 2-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;tert-butyl 2-(hydroxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;carbanide;iodomethane;bis(vanadium)?
The InChIKey is FDQHHMNIPRGXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4.C11H16N2O4.CH2I.CH3.2V/c1-7(15)10-13-8-5-14(6-9(8)17-10)11(16)18-12(2,3)4;1-11(2,3)17-10(15)13-4-7-8(5-13)16-9(6-14)12-7;1-2;;;/h5-6H2,1-4H3;14H,4-6H2,1-3H3;1H2;1H3;;/q;;2*-1;;.
What are the key properties of tert-butyl 2-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;tert-butyl 2-(hydroxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;carbanide;iodomethane;bis(vanadium)?
tert-butyl 2-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;tert-butyl 2-(hydroxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;carbanide;iodomethane;bis(vanadium) has a molecular weight of 750.38 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;tert-butyl 2-(hydroxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate;carbanide;iodomethane;bis(vanadium) is sourced from PubChem (CID 161475826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).