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

C24H23ClF2N2O4 — CID 25068164

IUPACmethyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(2,4-difluorophenyl)-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)NCCOc1ccccc1Cl
InChIInChI=1S/C24H23ClF2N2O4/c1-32-23(30)22-17(16-8-6-14(26)12-19(16)27)13-15-7-9-20(22)29(15)24(31)28-10-11-33-21-5-3-2-4-18(21)25/h2-6,8,12,15,20H,7,9-11,13H2,1H3,(H,28,31)/t15-,20+/m0/s1
InChIKeyZMJXAYNIXFJTEW-MGPUTAFESA-N
MW476.91 g/mol
LogP4.57
Rot. Bonds6

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

methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068164) has the molecular formula C24H23ClF2N2O4 and a molecular weight of 476.91 g/mol. Its IUPAC name is methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068164
Molecular FormulaC24H23ClF2N2O4
Molecular Weight476.91 g/mol
Exact Mass476.13
IUPAC Namemethyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(2,4-difluorophenyl)-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)NCCOc1ccccc1Cl
InChIInChI=1S/C24H23ClF2N2O4/c1-32-23(30)22-17(16-8-6-14(26)12-19(16)27)13-15-7-9-20(22)29(15)24(31)28-10-11-33-21-5-3-2-4-18(21)25/h2-6,8,12,15,20H,7,9-11,13H2,1H3,(H,28,31)/t15-,20+/m0/s1
InChIKeyZMJXAYNIXFJTEW-MGPUTAFESA-N
XLogP4.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.91
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068164) is methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(2,4-difluorophenyl)-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)NCCOc1ccccc1Cl.
What is the InChIKey of methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is ZMJXAYNIXFJTEW-MGPUTAFESA-N. The full InChI is InChI=1S/C24H23ClF2N2O4/c1-32-23(30)22-17(16-8-6-14(26)12-19(16)27)13-15-7-9-20(22)29(15)24(31)28-10-11-33-21-5-3-2-4-18(21)25/h2-6,8,12,15,20H,7,9-11,13H2,1H3,(H,28,31)/t15-,20+/m0/s1.
What are the key properties of methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 476.91 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).