4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid

C26H30F2N2O4 — CID 67184853

IUPAC4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1c(F)cccc1F
InChIInChI=1S/C26H30F2N2O4/c27-23-5-2-6-24(28)22(23)16-29(25(32)9-10-26(33)34)11-12-30-19-7-8-20(30)14-18(13-19)17-3-1-4-21(31)15-17/h1-6,15,18-20,31H,7-14,16H2,(H,33,34)/t18?,19-,20+
InChIKeyWGWIMXDJLYBRFZ-IHWFROFDSA-N
MW472.53 g/mol
LogP4.27
Rot. Bonds9

About 4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid

4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid (PubChem CID 67184853) has the molecular formula C26H30F2N2O4 and a molecular weight of 472.53 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid
PubChem CID67184853
Molecular FormulaC26H30F2N2O4
Molecular Weight472.53 g/mol
Exact Mass472.22
IUPAC Name4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1c(F)cccc1F
InChIInChI=1S/C26H30F2N2O4/c27-23-5-2-6-24(28)22(23)16-29(25(32)9-10-26(33)34)11-12-30-19-7-8-20(30)14-18(13-19)17-3-1-4-21(31)15-17/h1-6,15,18-20,31H,7-14,16H2,(H,33,34)/t18?,19-,20+
InChIKeyWGWIMXDJLYBRFZ-IHWFROFDSA-N
XLogP4.27
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid (CID 67184853) is 4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1c(F)cccc1F.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid?
The InChIKey is WGWIMXDJLYBRFZ-IHWFROFDSA-N. The full InChI is InChI=1S/C26H30F2N2O4/c27-23-5-2-6-24(28)22(23)16-29(25(32)9-10-26(33)34)11-12-30-19-7-8-20(30)14-18(13-19)17-3-1-4-21(31)15-17/h1-6,15,18-20,31H,7-14,16H2,(H,33,34)/t18?,19-,20+.
What are the key properties of 4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid?
4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid has a molecular weight of 472.53 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67184853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).