ethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate

C16H18F2O4 — CID 102297676

IUPACethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCOC(=O)C[C@H]1c2cc(F)c(F)cc2C[C@H]1C(=O)OCC
InChIInChI=1S/C16H18F2O4/c1-3-21-15(19)8-11-10-7-14(18)13(17)6-9(10)5-12(11)16(20)22-4-2/h6-7,11-12H,3-5,8H2,1-2H3/t11-,12+/m0/s1
InChIKeyLLUPFAXBPJWPIM-NWDGAFQWSA-N
MW312.31 g/mol
LogP2.74
Rot. Bonds5

About ethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate

ethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 102297676) has the molecular formula C16H18F2O4 and a molecular weight of 312.31 g/mol. Its IUPAC name is ethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID102297676
Molecular FormulaC16H18F2O4
Molecular Weight312.31 g/mol
Exact Mass312.12
IUPAC Nameethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCOC(=O)C[C@H]1c2cc(F)c(F)cc2C[C@H]1C(=O)OCC
InChIInChI=1S/C16H18F2O4/c1-3-21-15(19)8-11-10-7-14(18)13(17)6-9(10)5-12(11)16(20)22-4-2/h6-7,11-12H,3-5,8H2,1-2H3/t11-,12+/m0/s1
InChIKeyLLUPFAXBPJWPIM-NWDGAFQWSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate with MolForge

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Related Compounds

9,9-Fluorenedipropionic acid, diethyl ester
CID 33767
methyl 1-methyl-2,3-dihydro-1H-indene-2-carboxylate
CID 14381314
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
dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate
CID 102086148
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
1,1,3-Tris-carbethoxy-4,5,6,7-tetrafluoroindan
CID 129807130
ethyl 2-[(1S,2R)-1-(4-fluorophenyl)-2,3-dihydro-1H-inden-2-yl]acetate
CID 155930746
ethyl (S)-4-(3,5-difluorophenyl)pentanoate
CID 172418812
Methyl indane-2-carboxylate
CID 9964238

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of ethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate (CID 102297676) is ethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for ethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate is CCOC(=O)C[C@H]1c2cc(F)c(F)cc2C[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is LLUPFAXBPJWPIM-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H18F2O4/c1-3-21-15(19)8-11-10-7-14(18)13(17)6-9(10)5-12(11)16(20)22-4-2/h6-7,11-12H,3-5,8H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of ethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate?
ethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 312.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R)-1-(2-ethoxy-2-oxoethyl)-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 102297676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).