2-[(1R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C9H13F2NO2 — CID 167180283

IUPAC2-[(1R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1C[C@@H]2CC(F)(F)[C@H](C1)N2
InChIInChI=1S/C9H13F2NO2/c10-9(11)4-6-1-5(3-8(13)14)2-7(9)12-6/h5-7,12H,1-4H2,(H,13,14)/t5?,6-,7+/m1/s1
InChIKeyLMNKJUJYXABKMF-FWPZAIACSA-N
MW205.20 g/mol
LogP1.24
Rot. Bonds2

About 2-[(1R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[(1R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 167180283) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is 2-[(1R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID167180283
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Name2-[(1R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1C[C@@H]2CC(F)(F)[C@H](C1)N2
InChIInChI=1S/C9H13F2NO2/c10-9(11)4-6-1-5(3-8(13)14)2-7(9)12-6/h5-7,12H,1-4H2,(H,13,14)/t5?,6-,7+/m1/s1
InChIKeyLMNKJUJYXABKMF-FWPZAIACSA-N
XLogP1.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 167180283) is 2-[(1R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1C[C@@H]2CC(F)(F)[C@H](C1)N2.
What is the InChIKey of 2-[(1R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is LMNKJUJYXABKMF-FWPZAIACSA-N. The full InChI is InChI=1S/C9H13F2NO2/c10-9(11)4-6-1-5(3-8(13)14)2-7(9)12-6/h5-7,12H,1-4H2,(H,13,14)/t5?,6-,7+/m1/s1.
What are the key properties of 2-[(1R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[(1R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 205.20 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 167180283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).