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

C27H29FN2O5 — CID 25067860

IUPACmethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(morpholine-4-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)N1CCOCC1
InChIInChI=1S/C27H29FN2O5/c1-33-26(31)25-22(16-20-8-10-23(25)30(20)27(32)29-11-13-34-14-12-29)21-9-7-19(28)15-24(21)35-17-18-5-3-2-4-6-18/h2-7,9,15,20,23H,8,10-14,16-17H2,1H3/t20-,23+/m0/s1
InChIKeyJFYAPDHJUNRJIH-NZQKXSOJSA-N
MW480.54 g/mol
LogP4.02
Rot. Bonds5

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

methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067860) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067860
Molecular FormulaC27H29FN2O5
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Namemethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(morpholine-4-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)N1CCOCC1
InChIInChI=1S/C27H29FN2O5/c1-33-26(31)25-22(16-20-8-10-23(25)30(20)27(32)29-11-13-34-14-12-29)21-9-7-19(28)15-24(21)35-17-18-5-3-2-4-6-18/h2-7,9,15,20,23H,8,10-14,16-17H2,1H3/t20-,23+/m0/s1
InChIKeyJFYAPDHJUNRJIH-NZQKXSOJSA-N
XLogP4.02
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 25067636
CID 25067636
CID 25067859
CID 25067859
CID 25067909
CID 25067909
CID 25067912
CID 25067912
CID 25067969
CID 25067969
CID 25067972
CID 25067972
CID 25068097
CID 25068097
CID 25068384
CID 25068384
CID 25068388
CID 25068388
CID 44143877
CID 44143877
CID 44143878
CID 44143878
CID 44143891
CID 44143891

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067860) is methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(morpholine-4-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-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(morpholine-4-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)N1CCOCC1.
What is the InChIKey of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is JFYAPDHJUNRJIH-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H29FN2O5/c1-33-26(31)25-22(16-20-8-10-23(25)30(20)27(32)29-11-13-34-14-12-29)21-9-7-19(28)15-24(21)35-17-18-5-3-2-4-6-18/h2-7,9,15,20,23H,8,10-14,16-17H2,1H3/t20-,23+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 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-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).