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

C22H26F2N2O3 — CID 25068033

IUPACmethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(4-methylpiperidine-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)N1CCC(C)CC1
InChIInChI=1S/C22H26F2N2O3/c1-13-7-9-25(10-8-13)22(28)26-15-4-6-19(26)20(21(27)29-2)17(12-15)16-5-3-14(23)11-18(16)24/h3,5,11,13,15,19H,4,6-10,12H2,1-2H3/t15-,19+/m0/s1
InChIKeyPRMNZAZXZJTKCW-HNAYVOBHSA-N
MW404.46 g/mol
LogP3.98
Rot. Bonds2

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

methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068033) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068033
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(4-methylpiperidine-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)N1CCC(C)CC1
InChIInChI=1S/C22H26F2N2O3/c1-13-7-9-25(10-8-13)22(28)26-15-4-6-19(26)20(21(27)29-2)17(12-15)16-5-3-14(23)11-18(16)24/h3,5,11,13,15,19H,4,6-10,12H2,1-2H3/t15-,19+/m0/s1
InChIKeyPRMNZAZXZJTKCW-HNAYVOBHSA-N
XLogP3.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.98
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-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068033) is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(4-methylpiperidine-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-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(4-methylpiperidine-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)N1CCC(C)CC1.
What is the InChIKey of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is PRMNZAZXZJTKCW-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-13-7-9-25(10-8-13)22(28)26-15-4-6-19(26)20(21(27)29-2)17(12-15)16-5-3-14(23)11-18(16)24/h3,5,11,13,15,19H,4,6-10,12H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 3.98, 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-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).