methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C19H22F2N2O3 — CID 25068493

IUPACmethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(F)cc1F)C2
InChIInChI=1S/C19H22F2N2O3/c1-3-8-22-19(25)23-12-5-7-16(23)17(18(24)26-2)14(10-12)13-6-4-11(20)9-15(13)21/h4,6,9,12,16H,3,5,7-8,10H2,1-2H3,(H,22,25)/t12-,16+/m0/s1
InChIKeyFUTZYCZWYLKUAN-BLLLJJGKSA-N
MW364.39 g/mol
LogP3.25
Rot. Bonds4

About methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068493) has the molecular formula C19H22F2N2O3 and a molecular weight of 364.39 g/mol. Its IUPAC name is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068493
Molecular FormulaC19H22F2N2O3
Molecular Weight364.39 g/mol
Exact Mass364.16
IUPAC Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(F)cc1F)C2
InChIInChI=1S/C19H22F2N2O3/c1-3-8-22-19(25)23-12-5-7-16(23)17(18(24)26-2)14(10-12)13-6-4-11(20)9-15(13)21/h4,6,9,12,16H,3,5,7-8,10H2,1-2H3,(H,22,25)/t12-,16+/m0/s1
InChIKeyFUTZYCZWYLKUAN-BLLLJJGKSA-N
XLogP3.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068493) is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(F)cc1F)C2.
What is the InChIKey of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is FUTZYCZWYLKUAN-BLLLJJGKSA-N. The full InChI is InChI=1S/C19H22F2N2O3/c1-3-8-22-19(25)23-12-5-7-16(23)17(18(24)26-2)14(10-12)13-6-4-11(20)9-15(13)21/h4,6,9,12,16H,3,5,7-8,10H2,1-2H3,(H,22,25)/t12-,16+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 364.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).