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

C20H22F2N2O4 — CID 25068495

IUPACmethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(morpholine-4-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)N1CCOCC1
InChIInChI=1S/C20H22F2N2O4/c1-27-19(25)18-15(14-4-2-12(21)10-16(14)22)11-13-3-5-17(18)24(13)20(26)23-6-8-28-9-7-23/h2,4,10,13,17H,3,5-9,11H2,1H3/t13-,17+/m0/s1
InChIKeyCCRHWHXSYZRQMJ-SUMWQHHRSA-N
MW392.40 g/mol
LogP2.58
Rot. Bonds2

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

methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068495) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068495
Molecular FormulaC20H22F2N2O4
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(morpholine-4-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)N1CCOCC1
InChIInChI=1S/C20H22F2N2O4/c1-27-19(25)18-15(14-4-2-12(21)10-16(14)22)11-13-3-5-17(18)24(13)20(26)23-6-8-28-9-7-23/h2,4,10,13,17H,3,5-9,11H2,1H3/t13-,17+/m0/s1
InChIKeyCCRHWHXSYZRQMJ-SUMWQHHRSA-N
XLogP2.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068495) is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(morpholine-4-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-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(morpholine-4-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)N1CCOCC1.
What is the InChIKey of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is CCRHWHXSYZRQMJ-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H22F2N2O4/c1-27-19(25)18-15(14-4-2-12(21)10-16(14)22)11-13-3-5-17(18)24(13)20(26)23-6-8-28-9-7-23/h2,4,10,13,17H,3,5-9,11H2,1H3/t13-,17+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 392.40 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 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-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).