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

C26H27FN2O4 — CID 25068384

IUPACmethyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-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)NC1CC1
InChIInChI=1S/C26H27FN2O4/c1-32-25(30)24-21(14-19-10-12-22(24)29(19)26(31)28-18-8-9-18)20-11-7-17(27)13-23(20)33-15-16-5-3-2-4-6-16/h2-7,11,13,18-19,22H,8-10,12,14-15H2,1H3,(H,28,31)/t19-,22+/m0/s1
InChIKeyUYVJQYITUYVRLR-SIKLNZKXSA-N
MW450.51 g/mol
LogP4.44
Rot. Bonds6

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

methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068384) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068384
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Namemethyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-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)NC1CC1
InChIInChI=1S/C26H27FN2O4/c1-32-25(30)24-21(14-19-10-12-22(24)29(19)26(31)28-18-8-9-18)20-11-7-17(27)13-23(20)33-15-16-5-3-2-4-6-16/h2-7,11,13,18-19,22H,8-10,12,14-15H2,1H3,(H,28,31)/t19-,22+/m0/s1
InChIKeyUYVJQYITUYVRLR-SIKLNZKXSA-N
XLogP4.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

Ethyl 4-[4-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3124336
Benzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5461673
(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-(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-(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-(benzyloxy)-4-fluorophenyl)-8-(2-(2-chlorophenoxy)ethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067972
(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 8-(2-(2-chlorophenoxy)ethylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068164
(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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068384) is methyl (1R,5S)-8-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(cyclopropylcarbamoyl)-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)NC1CC1.
What is the InChIKey of methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is UYVJQYITUYVRLR-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-32-25(30)24-21(14-19-10-12-22(24)29(19)26(31)28-18-8-9-18)20-11-7-17(27)13-23(20)33-15-16-5-3-2-4-6-16/h2-7,11,13,18-19,22H,8-10,12,14-15H2,1H3,(H,28,31)/t19-,22+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 450.51 g/mol, XLogP of 4.44, 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-(cyclopropylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).