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

C20H22F2N2O3 — CID 25068494

IUPACmethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1
InChIInChI=1S/C20H22F2N2O3/c1-27-19(25)18-15(14-6-4-12(21)10-16(14)22)11-13-5-7-17(18)24(13)20(26)23-8-2-3-9-23/h4,6,10,13,17H,2-3,5,7-9,11H2,1H3/t13-,17+/m0/s1
InChIKeyHMMVIFRHMYFZDN-SUMWQHHRSA-N
MW376.40 g/mol
LogP3.34
Rot. Bonds2

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

methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068494) has the molecular formula C20H22F2N2O3 and a molecular weight of 376.40 g/mol. Its IUPAC name is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068494
Molecular FormulaC20H22F2N2O3
Molecular Weight376.40 g/mol
Exact Mass376.16
IUPAC Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1
InChIInChI=1S/C20H22F2N2O3/c1-27-19(25)18-15(14-6-4-12(21)10-16(14)22)11-13-5-7-17(18)24(13)20(26)23-8-2-3-9-23/h4,6,10,13,17H,2-3,5,7-9,11H2,1H3/t13-,17+/m0/s1
InChIKeyHMMVIFRHMYFZDN-SUMWQHHRSA-N
XLogP3.34
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
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-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068494) is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1.
What is the InChIKey of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is HMMVIFRHMYFZDN-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H22F2N2O3/c1-27-19(25)18-15(14-6-4-12(21)10-16(14)22)11-13-5-7-17(18)24(13)20(26)23-8-2-3-9-23/h4,6,10,13,17H,2-3,5,7-9,11H2,1H3/t13-,17+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 376.40 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 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-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).