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

C18H20F2N2O4 — CID 25068092

IUPACmethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-hydroxyethylcarbamoyl)-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)NCCO
InChIInChI=1S/C18H20F2N2O4/c1-26-17(24)16-13(12-4-2-10(19)8-14(12)20)9-11-3-5-15(16)22(11)18(25)21-6-7-23/h2,4,8,11,15,23H,3,5-7,9H2,1H3,(H,21,25)/t11-,15+/m0/s1
InChIKeyLJQYJJXKSQTHQN-XHDPSFHLSA-N
MW366.36 g/mol
LogP1.83
Rot. Bonds4

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

methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068092) has the molecular formula C18H20F2N2O4 and a molecular weight of 366.36 g/mol. Its IUPAC name is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068092
Molecular FormulaC18H20F2N2O4
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-hydroxyethylcarbamoyl)-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)NCCO
InChIInChI=1S/C18H20F2N2O4/c1-26-17(24)16-13(12-4-2-10(19)8-14(12)20)9-11-3-5-15(16)22(11)18(25)21-6-7-23/h2,4,8,11,15,23H,3,5-7,9H2,1H3,(H,21,25)/t11-,15+/m0/s1
InChIKeyLJQYJJXKSQTHQN-XHDPSFHLSA-N
XLogP1.83
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068092) is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-hydroxyethylcarbamoyl)-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)NCCO.
What is the InChIKey of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is LJQYJJXKSQTHQN-XHDPSFHLSA-N. The full InChI is InChI=1S/C18H20F2N2O4/c1-26-17(24)16-13(12-4-2-10(19)8-14(12)20)9-11-3-5-15(16)22(11)18(25)21-6-7-23/h2,4,8,11,15,23H,3,5-7,9H2,1H3,(H,21,25)/t11-,15+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 366.36 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).