tert-butyl 3,3-dichloro-2-(furan-2-yl)propanoate

C11H14Cl2O3 — CID 70473131

IUPACtert-butyl 3,3-dichloro-2-(furan-2-yl)propanoate
SMILESCC(C)(C)OC(=O)C(c1ccco1)C(Cl)Cl
InChIInChI=1S/C11H14Cl2O3/c1-11(2,3)16-10(14)8(9(12)13)7-5-4-6-15-7/h4-6,8-9H,1-3H3
InChIKeyUQZIRKNWTQBCEC-UHFFFAOYSA-N
MW265.14 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl 3,3-dichloro-2-(furan-2-yl)propanoate

tert-butyl 3,3-dichloro-2-(furan-2-yl)propanoate (PubChem CID 70473131) has the molecular formula C11H14Cl2O3 and a molecular weight of 265.14 g/mol. Its IUPAC name is tert-butyl 3,3-dichloro-2-(furan-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3,3-dichloro-2-(furan-2-yl)propanoate
PubChem CID70473131
Molecular FormulaC11H14Cl2O3
Molecular Weight265.14 g/mol
Exact Mass264.03
IUPAC Nametert-butyl 3,3-dichloro-2-(furan-2-yl)propanoate
SMILESCC(C)(C)OC(=O)C(c1ccco1)C(Cl)Cl
InChIInChI=1S/C11H14Cl2O3/c1-11(2,3)16-10(14)8(9(12)13)7-5-4-6-15-7/h4-6,8-9H,1-3H3
InChIKeyUQZIRKNWTQBCEC-UHFFFAOYSA-N
XLogP3.51
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3R)-2-amino-3-(furan-2-yl)-3-hydroxypropanoate
CID 12071973
(3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid
CID 55292739
tert-butyl (2R)-2-(furan-2-ylmethylamino)propanoate
CID 103773961
(2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666114
tert-butyl N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamate
CID 63789729
methyl 2-(furan-2-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 69345751
tert-butyl N-[1-(furan-2-yl)-2-oxoethyl]carbamate
CID 130003969
tert-butyl N-[(1R,2R)-1-(furan-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 170565124
dimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 154713410
tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate
CID 23236676
tert-butyl N-[(1S)-1-(furan-2-yl)-3-hydroxypropyl]carbamate
CID 50941092
tert-butyl 2-[1-(furan-2-yl)propylamino]acetate
CID 81463030

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dichloro-2-(furan-2-yl)propanoate?
The IUPAC name of tert-butyl 3,3-dichloro-2-(furan-2-yl)propanoate (CID 70473131) is tert-butyl 3,3-dichloro-2-(furan-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3,3-dichloro-2-(furan-2-yl)propanoate?
The canonical SMILES for tert-butyl 3,3-dichloro-2-(furan-2-yl)propanoate is CC(C)(C)OC(=O)C(c1ccco1)C(Cl)Cl.
What is the InChIKey of tert-butyl 3,3-dichloro-2-(furan-2-yl)propanoate?
The InChIKey is UQZIRKNWTQBCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O3/c1-11(2,3)16-10(14)8(9(12)13)7-5-4-6-15-7/h4-6,8-9H,1-3H3.
What are the key properties of tert-butyl 3,3-dichloro-2-(furan-2-yl)propanoate?
tert-butyl 3,3-dichloro-2-(furan-2-yl)propanoate has a molecular weight of 265.14 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dichloro-2-(furan-2-yl)propanoate is sourced from PubChem (CID 70473131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).