tert-butyl (1R,2R)-5,6-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate

C20H26F2O4 — CID 102297678

IUPACtert-butyl (1R,2R)-5,6-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1c2cc(F)c(F)cc2C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26F2O4/c1-19(2,3)25-17(23)10-13-12-9-16(22)15(21)8-11(12)7-14(13)18(24)26-20(4,5)6/h8-9,13-14H,7,10H2,1-6H3/t13-,14+/m0/s1
InChIKeyMLDNIWJILDDJFJ-UONOGXRCSA-N
MW368.42 g/mol
LogP4.29
Rot. Bonds3

About tert-butyl (1R,2R)-5,6-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate

tert-butyl (1R,2R)-5,6-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 102297678) has the molecular formula C20H26F2O4 and a molecular weight of 368.42 g/mol. Its IUPAC name is tert-butyl (1R,2R)-5,6-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R)-5,6-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID102297678
Molecular FormulaC20H26F2O4
Molecular Weight368.42 g/mol
Exact Mass368.18
IUPAC Nametert-butyl (1R,2R)-5,6-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1c2cc(F)c(F)cc2C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26F2O4/c1-19(2,3)25-17(23)10-13-12-9-16(22)15(21)8-11(12)7-14(13)18(24)26-20(4,5)6/h8-9,13-14H,7,10H2,1-6H3/t13-,14+/m0/s1
InChIKeyMLDNIWJILDDJFJ-UONOGXRCSA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,2R)-5,6-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate with MolForge

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Related Compounds

ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate
CID 12322855
5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylic acid
CID 59207552
Ethyl 5-fluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 154881561
tert-butyl (1R,2S)-1-(trifluoromethyl)-2,3-dihydro-1H-indene-2-carboxylate
CID 101960423
ethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 102297676
ethyl 2-[(1S,2R)-1-(4-fluorophenyl)-2,3-dihydro-1H-inden-2-yl]acetate
CID 155930746
Tert-butyl 4,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate
CID 176438870
2-Acetyl-2-(tert-butoxycarbonyl)-5-fluoro-indane
CID 50906570
Methyl 2-(5,6-difluoro-1-oxoindan-2-ylmethyl)heptanoate
CID 57702278
2-(2-Trifluoromethylphenyl)pentanedioic acid 5-tert-butyl ester 1-methyl ester
CID 66839325
(4,5-Difluoro-indan-1-yl)-acetic acid ethyl ester
CID 66998529
5-Fluoro-indan-2-carboxylic acid methyl ester
CID 66998845

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R)-5,6-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (1R,2R)-5,6-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate (CID 102297678) is tert-butyl (1R,2R)-5,6-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R)-5,6-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (1R,2R)-5,6-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate is CC(C)(C)OC(=O)C[C@H]1c2cc(F)c(F)cc2C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,2R)-5,6-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is MLDNIWJILDDJFJ-UONOGXRCSA-N. The full InChI is InChI=1S/C20H26F2O4/c1-19(2,3)25-17(23)10-13-12-9-16(22)15(21)8-11(12)7-14(13)18(24)26-20(4,5)6/h8-9,13-14H,7,10H2,1-6H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (1R,2R)-5,6-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate?
tert-butyl (1R,2R)-5,6-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 368.42 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R)-5,6-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 102297678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).