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

C28H31FN2O5 — CID 25067909

IUPACmethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1
InChIInChI=1S/C28H31FN2O5/c1-35-27(33)26-23(22-9-7-19(29)15-25(22)36-17-18-5-3-2-4-6-18)16-20-8-10-24(26)31(20)28(34)30-13-11-21(32)12-14-30/h2-7,9,15,20-21,24,32H,8,10-14,16-17H2,1H3/t20-,24+/m0/s1
InChIKeyZMZYACKHJIUYJA-GBXCKJPGSA-N
MW494.56 g/mol
LogP4.14
Rot. Bonds5

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

methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067909) has the molecular formula C28H31FN2O5 and a molecular weight of 494.56 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067909
Molecular FormulaC28H31FN2O5
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Namemethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1
InChIInChI=1S/C28H31FN2O5/c1-35-27(33)26-23(22-9-7-19(29)15-25(22)36-17-18-5-3-2-4-6-18)16-20-8-10-24(26)31(20)28(34)30-13-11-21(32)12-14-30/h2-7,9,15,20-21,24,32H,8,10-14,16-17H2,1H3/t20-,24+/m0/s1
InChIKeyZMZYACKHJIUYJA-GBXCKJPGSA-N
XLogP4.14
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (1R,5S)-3-(1-benzofuran-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747335
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067859
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067860
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(3-isopropoxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067912
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(4-fluorobenzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067969
(1R,5S)-methyl 3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068097
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068384
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068388
methyl (1R,5S)-8-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143878
methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-methylphenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44144099
methyl (1R,5S)-8-(benzylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44144102
methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44144104

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067909) is methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-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)N1CCC(O)CC1.
What is the InChIKey of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is ZMZYACKHJIUYJA-GBXCKJPGSA-N. The full InChI is InChI=1S/C28H31FN2O5/c1-35-27(33)26-23(22-9-7-19(29)15-25(22)36-17-18-5-3-2-4-6-18)16-20-8-10-24(26)31(20)28(34)30-13-11-21(32)12-14-30/h2-7,9,15,20-21,24,32H,8,10-14,16-17H2,1H3/t20-,24+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 494.56 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).