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

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

methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067972) has the molecular formula C31H30ClFN2O5 and a molecular weight of 565.04 g/mol. Its IUPAC name is methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name	methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID	25067972
Molecular Formula	C31H30ClFN2O5
Molecular Weight	565.04 g/mol
Exact Mass	564.18
IUPAC Name	methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILES	COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl
InChI	InChI=1S/C31H30ClFN2O5/c1-38-30(36)29-24(23-13-11-21(33)17-28(23)40-19-20-7-3-2-4-8-20)18-22-12-14-26(29)35(22)31(37)34-15-16-39-27-10-6-5-9-25(27)32/h2-11,13,17,22,26H,12,14-16,18-19H2,1H3,(H,34,37)/t22-,26+/m0/s1
InChIKey	DVQHFJJILMFFPH-BKMJKUGQSA-N
XLogP	6.01
TPSA	77.10 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.04
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

The IUPAC name of methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067972) is methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-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-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

The canonical SMILES for methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl.

What is the InChIKey of methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

The InChIKey is DVQHFJJILMFFPH-BKMJKUGQSA-N. The full InChI is InChI=1S/C31H30ClFN2O5/c1-38-30(36)29-24(23-13-11-21(33)17-28(23)40-19-20-7-3-2-4-8-20)18-22-12-14-26(29)35(22)31(37)34-15-16-39-27-10-6-5-9-25(27)32/h2-11,13,17,22,26H,12,14-16,18-19H2,1H3,(H,34,37)/t22-,26+/m0/s1.

What are the key properties of methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 565.04 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,5S)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).