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

C10H12F4N2O3 — CID 146308006

IUPAC[(1R,2S,3S,5S)-2-fluoro-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2C(=O)C(F)(F)F
InChIInChI=1S/C10H12F4N2O3/c11-7-5(15-9(18)19)3-4-1-2-6(7)16(4)8(17)10(12,13)14/h4-7,15H,1-3H2,(H,18,19)/t4-,5-,6+,7-/m0/s1
InChIKeyUCVRUURVNQQSKV-YTLHQDLWSA-N
MW284.21 g/mol
LogP1.29
Rot. Bonds1

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

[(1R,2S,3S,5S)-2-fluoro-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid (PubChem CID 146308006) has the molecular formula C10H12F4N2O3 and a molecular weight of 284.21 g/mol. Its IUPAC name is [(1R,2S,3S,5S)-2-fluoro-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S,3S,5S)-2-fluoro-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
PubChem CID146308006
Molecular FormulaC10H12F4N2O3
Molecular Weight284.21 g/mol
Exact Mass284.08
IUPAC Name[(1R,2S,3S,5S)-2-fluoro-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2C(=O)C(F)(F)F
InChIInChI=1S/C10H12F4N2O3/c11-7-5(15-9(18)19)3-4-1-2-6(7)16(4)8(17)10(12,13)14/h4-7,15H,1-3H2,(H,18,19)/t4-,5-,6+,7-/m0/s1
InChIKeyUCVRUURVNQQSKV-YTLHQDLWSA-N
XLogP1.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5S)-2-fluoro-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The IUPAC name of [(1R,2S,3S,5S)-2-fluoro-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid (CID 146308006) is [(1R,2S,3S,5S)-2-fluoro-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid.
What is the SMILES notation for [(1R,2S,3S,5S)-2-fluoro-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The canonical SMILES for [(1R,2S,3S,5S)-2-fluoro-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid is O=C(O)N[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2C(=O)C(F)(F)F.
What is the InChIKey of [(1R,2S,3S,5S)-2-fluoro-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The InChIKey is UCVRUURVNQQSKV-YTLHQDLWSA-N. The full InChI is InChI=1S/C10H12F4N2O3/c11-7-5(15-9(18)19)3-4-1-2-6(7)16(4)8(17)10(12,13)14/h4-7,15H,1-3H2,(H,18,19)/t4-,5-,6+,7-/m0/s1.
What are the key properties of [(1R,2S,3S,5S)-2-fluoro-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
[(1R,2S,3S,5S)-2-fluoro-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid has a molecular weight of 284.21 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5S)-2-fluoro-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid is sourced from PubChem (CID 146308006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).