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

C19H21FN2O2S — CID 69276039

IUPAC[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(3-fluoro-2-thiophen-3-ylphenyl)carbamic acid
SMILESO=C(O)N(CC1C[C@H]2CC[C@@H](C1)N2)c1cccc(F)c1-c1ccsc1
InChIInChI=1S/C19H21FN2O2S/c20-16-2-1-3-17(18(16)13-6-7-25-11-13)22(19(23)24)10-12-8-14-4-5-15(9-12)21-14/h1-3,6-7,11-12,14-15,21H,4-5,8-10H2,(H,23,24)/t12?,14-,15+
InChIKeyBSCMKGKRUBENES-LQDVMPOASA-N
MW360.45 g/mol
LogP4.57
Rot. Bonds4

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

[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(3-fluoro-2-thiophen-3-ylphenyl)carbamic acid (PubChem CID 69276039) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(3-fluoro-2-thiophen-3-ylphenyl)carbamic acid.

Molecular Properties

Compound Name[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(3-fluoro-2-thiophen-3-ylphenyl)carbamic acid
PubChem CID69276039
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(3-fluoro-2-thiophen-3-ylphenyl)carbamic acid
SMILESO=C(O)N(CC1C[C@H]2CC[C@@H](C1)N2)c1cccc(F)c1-c1ccsc1
InChIInChI=1S/C19H21FN2O2S/c20-16-2-1-3-17(18(16)13-6-7-25-11-13)22(19(23)24)10-12-8-14-4-5-15(9-12)21-14/h1-3,6-7,11-12,14-15,21H,4-5,8-10H2,(H,23,24)/t12?,14-,15+
InChIKeyBSCMKGKRUBENES-LQDVMPOASA-N
XLogP4.57
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(3-fluoro-2-thiophen-3-ylphenyl)carbamic acid?
The IUPAC name of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(3-fluoro-2-thiophen-3-ylphenyl)carbamic acid (CID 69276039) is [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(3-fluoro-2-thiophen-3-ylphenyl)carbamic acid.
What is the SMILES notation for [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(3-fluoro-2-thiophen-3-ylphenyl)carbamic acid?
The canonical SMILES for [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(3-fluoro-2-thiophen-3-ylphenyl)carbamic acid is O=C(O)N(CC1C[C@H]2CC[C@@H](C1)N2)c1cccc(F)c1-c1ccsc1.
What is the InChIKey of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(3-fluoro-2-thiophen-3-ylphenyl)carbamic acid?
The InChIKey is BSCMKGKRUBENES-LQDVMPOASA-N. The full InChI is InChI=1S/C19H21FN2O2S/c20-16-2-1-3-17(18(16)13-6-7-25-11-13)22(19(23)24)10-12-8-14-4-5-15(9-12)21-14/h1-3,6-7,11-12,14-15,21H,4-5,8-10H2,(H,23,24)/t12?,14-,15+.
What are the key properties of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(3-fluoro-2-thiophen-3-ylphenyl)carbamic acid?
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(3-fluoro-2-thiophen-3-ylphenyl)carbamic acid has a molecular weight of 360.45 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl-(3-fluoro-2-thiophen-3-ylphenyl)carbamic acid is sourced from PubChem (CID 69276039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).