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

C27H29FN2O4 — CID 25067859

IUPACmethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(pyrrolidine-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)N1CCCC1
InChIInChI=1S/C27H29FN2O4/c1-33-26(31)25-22(16-20-10-12-23(25)30(20)27(32)29-13-5-6-14-29)21-11-9-19(28)15-24(21)34-17-18-7-3-2-4-8-18/h2-4,7-9,11,15,20,23H,5-6,10,12-14,16-17H2,1H3/t20-,23+/m0/s1
InChIKeySVWWRFRJZHRSOQ-NZQKXSOJSA-N
MW464.54 g/mol
LogP4.78
Rot. Bonds5

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

methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067859) has the molecular formula C27H29FN2O4 and a molecular weight of 464.54 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067859
Molecular FormulaC27H29FN2O4
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Namemethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(pyrrolidine-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)N1CCCC1
InChIInChI=1S/C27H29FN2O4/c1-33-26(31)25-22(16-20-10-12-23(25)30(20)27(32)29-13-5-6-14-29)21-11-9-19(28)15-24(21)34-17-18-7-3-2-4-8-18/h2-4,7-9,11,15,20,23H,5-6,10,12-14,16-17H2,1H3/t20-,23+/m0/s1
InChIKeySVWWRFRJZHRSOQ-NZQKXSOJSA-N
XLogP4.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-methyl 3-(2,4-difluorophenyl)-8-(2-(4-methoxyphenoxy)ethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067636
(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-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067909
(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)-8-(2-phenylethylcarbamoyl)-3-[4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143879
methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-[4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143889
methyl (1R,5S)-8-(2-phenoxyethylcarbamoyl)-3-[4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143891

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(pyrrolidine-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-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067859) is methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(pyrrolidine-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-(pyrrolidine-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-(pyrrolidine-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)N1CCCC1.
What is the InChIKey of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is SVWWRFRJZHRSOQ-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H29FN2O4/c1-33-26(31)25-22(16-20-10-12-23(25)30(20)27(32)29-13-5-6-14-29)21-11-9-19(28)15-24(21)34-17-18-7-3-2-4-8-18/h2-4,7-9,11,15,20,23H,5-6,10,12-14,16-17H2,1H3/t20-,23+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).