3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate

C20H24Cl2FNO4 — CID 90714219

IUPAC3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)C[C@@H](F)[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C20H24Cl2FNO4/c1-5-27-16(25)19-10-20(19,12-6-7-13(21)14(22)8-12)15(23)9-24(11-19)17(26)28-18(2,3)4/h6-8,15H,5,9-11H2,1-4H3/t15-,19-,20+/m1/s1
InChIKeyURNVARUAMNLDQY-YSGRDPCXSA-N
MW432.32 g/mol
LogP4.77
Rot. Bonds3

About 3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate

3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate (PubChem CID 90714219) has the molecular formula C20H24Cl2FNO4 and a molecular weight of 432.32 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
PubChem CID90714219
Molecular FormulaC20H24Cl2FNO4
Molecular Weight432.32 g/mol
Exact Mass431.11
IUPAC Name3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)C[C@@H](F)[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C20H24Cl2FNO4/c1-5-27-16(25)19-10-20(19,12-6-7-13(21)14(22)8-12)15(23)9-24(11-19)17(26)28-18(2,3)4/h6-8,15H,5,9-11H2,1-4H3/t15-,19-,20+/m1/s1
InChIKeyURNVARUAMNLDQY-YSGRDPCXSA-N
XLogP4.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate with MolForge

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Related Compounds

ethyl (1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane-1-carboxylate
CID 46855640
Ethyl 3-(3-chlorobenzyl)-1-(cyclopropylcarbonyl)-3-piperidinecarboxylate
CID 16190312
3-O-tert-butyl 1-O-ethyl (1S,6R)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate
CID 49765512
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate
CID 68762514
3-(3,4-Dichlorophenyl)-3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
CID 17979217
Ethyl 6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate
CID 49803401
Ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate
CID 49803404
tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256032
Tert-butyl 4-[1-(3,4-dichlorophenyl)-3-ethoxy-3-oxopropyl]-4-fluoropiperidine-1-carboxylate
CID 69537995
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate
CID 70833205
Tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 70833207
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 70833208

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate (CID 90714219) is 3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate is CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)C[C@@H](F)[C@@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate?
The InChIKey is URNVARUAMNLDQY-YSGRDPCXSA-N. The full InChI is InChI=1S/C20H24Cl2FNO4/c1-5-27-16(25)19-10-20(19,12-6-7-13(21)14(22)8-12)15(23)9-24(11-19)17(26)28-18(2,3)4/h6-8,15H,5,9-11H2,1-4H3/t15-,19-,20+/m1/s1.
What are the key properties of 3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate?
3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate has a molecular weight of 432.32 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl (1R,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate is sourced from PubChem (CID 90714219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).