tert-butyl 2-(furan-2-yl)-2-oxoacetate

C10H12O4 — CID 13187906

IUPACtert-butyl 2-(furan-2-yl)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)c1ccco1
InChIInChI=1S/C10H12O4/c1-10(2,3)14-9(12)8(11)7-5-4-6-13-7/h4-6H,1-3H3
InChIKeyPHKOEUOGKCXILW-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.80
Rot. Bonds2

About tert-butyl 2-(furan-2-yl)-2-oxoacetate

tert-butyl 2-(furan-2-yl)-2-oxoacetate (PubChem CID 13187906) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is tert-butyl 2-(furan-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-(furan-2-yl)-2-oxoacetate
PubChem CID13187906
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Nametert-butyl 2-(furan-2-yl)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)c1ccco1
InChIInChI=1S/C10H12O4/c1-10(2,3)14-9(12)8(11)7-5-4-6-13-7/h4-6H,1-3H3
InChIKeyPHKOEUOGKCXILW-UHFFFAOYSA-N
XLogP1.80
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(furan-2-yl)-3-oxopropyl]carbamate
CID 165467897
tert-butyl 2-(furan-2-carbonylamino)acetate
CID 78966369
tert-butyl 2-[furan-2-carbonyl(methyl)amino]acetate
CID 78991307
tert-butyl N-[1-(furan-2-yl)ethylideneamino]carbamate
CID 3874602
tert-butyl 4-(furan-2-carbonyl)piperazine-1-carboxylate
CID 2980350
2-(furan-2-yl)-2-oxoethanethioic S-acid
CID 171037460
2-fluoro-1-(furan-2-yl)-2-methylpropan-1-one
CID 130561931
[tert-butyl(dimethyl)silyl] furan-2-carboxylate
CID 580774
tert-butyl N-[2-[2-(furan-2-carbonylamino)ethylamino]-2-oxoethyl]carbamate
CID 108537102
furan-2-carboxylic acid;methanol
CID 70611195
tert-butyl N-[4-[furan-2-carbonyl(methyl)amino]cyclohexyl]carbamate
CID 75408320
(E)-1-(furan-2-yl)pent-3-ene-1,2-dione
CID 70521586

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(furan-2-yl)-2-oxoacetate?
The IUPAC name of tert-butyl 2-(furan-2-yl)-2-oxoacetate (CID 13187906) is tert-butyl 2-(furan-2-yl)-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-(furan-2-yl)-2-oxoacetate?
The canonical SMILES for tert-butyl 2-(furan-2-yl)-2-oxoacetate is CC(C)(C)OC(=O)C(=O)c1ccco1.
What is the InChIKey of tert-butyl 2-(furan-2-yl)-2-oxoacetate?
The InChIKey is PHKOEUOGKCXILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-10(2,3)14-9(12)8(11)7-5-4-6-13-7/h4-6H,1-3H3.
What are the key properties of tert-butyl 2-(furan-2-yl)-2-oxoacetate?
tert-butyl 2-(furan-2-yl)-2-oxoacetate has a molecular weight of 196.20 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(furan-2-yl)-2-oxoacetate is sourced from PubChem (CID 13187906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).