(2-fluoro-6-thiophen-3-ylphenyl)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid

C19H21FN2O2S — CID 69275061

IUPAC(2-fluoro-6-thiophen-3-ylphenyl)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
SMILESCN1[C@@H]2CC[C@H]1CC(N(C(=O)O)c1c(F)cccc1-c1ccsc1)C2
InChIInChI=1S/C19H21FN2O2S/c1-21-13-5-6-14(21)10-15(9-13)22(19(23)24)18-16(3-2-4-17(18)20)12-7-8-25-11-12/h2-4,7-8,11,13-15H,5-6,9-10H2,1H3,(H,23,24)/t13-,14+,15?
InChIKeyIYWRHKXSTUTBTB-YIONKMFJSA-N
MW360.45 g/mol
LogP4.66
Rot. Bonds3

About (2-fluoro-6-thiophen-3-ylphenyl)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid

(2-fluoro-6-thiophen-3-ylphenyl)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid (PubChem CID 69275061) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is (2-fluoro-6-thiophen-3-ylphenyl)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid.

Molecular Properties

Compound Name(2-fluoro-6-thiophen-3-ylphenyl)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
PubChem CID69275061
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name(2-fluoro-6-thiophen-3-ylphenyl)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
SMILESCN1[C@@H]2CC[C@H]1CC(N(C(=O)O)c1c(F)cccc1-c1ccsc1)C2
InChIInChI=1S/C19H21FN2O2S/c1-21-13-5-6-14(21)10-15(9-13)22(19(23)24)18-16(3-2-4-17(18)20)12-7-8-25-11-12/h2-4,7-8,11,13-15H,5-6,9-10H2,1H3,(H,23,24)/t13-,14+,15?
InChIKeyIYWRHKXSTUTBTB-YIONKMFJSA-N
XLogP4.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-6-thiophen-3-ylphenyl)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The IUPAC name of (2-fluoro-6-thiophen-3-ylphenyl)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid (CID 69275061) is (2-fluoro-6-thiophen-3-ylphenyl)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid.
What is the SMILES notation for (2-fluoro-6-thiophen-3-ylphenyl)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The canonical SMILES for (2-fluoro-6-thiophen-3-ylphenyl)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid is CN1[C@@H]2CC[C@H]1CC(N(C(=O)O)c1c(F)cccc1-c1ccsc1)C2.
What is the InChIKey of (2-fluoro-6-thiophen-3-ylphenyl)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The InChIKey is IYWRHKXSTUTBTB-YIONKMFJSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-21-13-5-6-14(21)10-15(9-13)22(19(23)24)18-16(3-2-4-17(18)20)12-7-8-25-11-12/h2-4,7-8,11,13-15H,5-6,9-10H2,1H3,(H,23,24)/t13-,14+,15?.
What are the key properties of (2-fluoro-6-thiophen-3-ylphenyl)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
(2-fluoro-6-thiophen-3-ylphenyl)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid has a molecular weight of 360.45 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-6-thiophen-3-ylphenyl)-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid is sourced from PubChem (CID 69275061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).