7-O-benzyl 2-O-ethyl (2R)-5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate

C17H19F2NO4 — CID 131734835

IUPAC7-O-benzyl 2-O-ethyl (2R)-5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC2N(C(=O)OCc3ccccc3)C1CC2(F)F
InChIInChI=1S/C17H19F2NO4/c1-2-23-15(21)12-8-14-17(18,19)9-13(12)20(14)16(22)24-10-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3/t12-,13?,14?/m1/s1
InChIKeyILHPJPNIOUPNNB-IYXRBSQSSA-N
MW339.34 g/mol
LogP2.98
Rot. Bonds4

About 7-O-benzyl 2-O-ethyl (2R)-5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate

7-O-benzyl 2-O-ethyl (2R)-5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate (PubChem CID 131734835) has the molecular formula C17H19F2NO4 and a molecular weight of 339.34 g/mol. Its IUPAC name is 7-O-benzyl 2-O-ethyl (2R)-5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-benzyl 2-O-ethyl (2R)-5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
PubChem CID131734835
Molecular FormulaC17H19F2NO4
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name7-O-benzyl 2-O-ethyl (2R)-5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC2N(C(=O)OCc3ccccc3)C1CC2(F)F
InChIInChI=1S/C17H19F2NO4/c1-2-23-15(21)12-8-14-17(18,19)9-13(12)20(14)16(22)24-10-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3/t12-,13?,14?/m1/s1
InChIKeyILHPJPNIOUPNNB-IYXRBSQSSA-N
XLogP2.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-O-benzyl 2-O-ethyl (2R)-5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate with MolForge

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Related Compounds

(3S,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 138979648
(3R,5S)-1-phenylmethoxycarbonyl-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 138979649
Benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate
CID 163297662
Dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate
CID 14122096
Diethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate
CID 122214313
Benzyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 124121383
benzyl (2S,4S)-2-tert-butyl-4-deuterio-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 164676527
benzyl (2S,3R)-2-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 10765704
benzyl (2R,3S)-2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 54028972
benzyl (2R,3S)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 54150757
1-benzyl 3-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 54226411
1-Benzyl 3-ethyl 3-(fluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 54573355

Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 2-O-ethyl (2R)-5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The IUPAC name of 7-O-benzyl 2-O-ethyl (2R)-5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate (CID 131734835) is 7-O-benzyl 2-O-ethyl (2R)-5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate.
What is the SMILES notation for 7-O-benzyl 2-O-ethyl (2R)-5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The canonical SMILES for 7-O-benzyl 2-O-ethyl (2R)-5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate is CCOC(=O)[C@@H]1CC2N(C(=O)OCc3ccccc3)C1CC2(F)F.
What is the InChIKey of 7-O-benzyl 2-O-ethyl (2R)-5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The InChIKey is ILHPJPNIOUPNNB-IYXRBSQSSA-N. The full InChI is InChI=1S/C17H19F2NO4/c1-2-23-15(21)12-8-14-17(18,19)9-13(12)20(14)16(22)24-10-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3/t12-,13?,14?/m1/s1.
What are the key properties of 7-O-benzyl 2-O-ethyl (2R)-5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
7-O-benzyl 2-O-ethyl (2R)-5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate has a molecular weight of 339.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-benzyl 2-O-ethyl (2R)-5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate is sourced from PubChem (CID 131734835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).