2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid

C8H11F2NO3 — CID 165467560

IUPAC2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid
SMILESO=C(O)C(F)(F)CN1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C8H11F2NO3/c9-8(10,7(12)13)4-11-2-6-1-5(11)3-14-6/h5-6H,1-4H2,(H,12,13)/t5-,6-/m0/s1
InChIKeyJWGHGHLXUDXSHW-WDSKDSINSA-N
MW207.18 g/mol
LogP0.18
Rot. Bonds3

About 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid

2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid (PubChem CID 165467560) has the molecular formula C8H11F2NO3 and a molecular weight of 207.18 g/mol. Its IUPAC name is 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid
PubChem CID165467560
Molecular FormulaC8H11F2NO3
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Name2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid
SMILESO=C(O)C(F)(F)CN1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C8H11F2NO3/c9-8(10,7(12)13)4-11-2-6-1-5(11)3-14-6/h5-6H,1-4H2,(H,12,13)/t5-,6-/m0/s1
InChIKeyJWGHGHLXUDXSHW-WDSKDSINSA-N
XLogP0.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid with MolForge

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Related Compounds

[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetyl] 2,2,2-trifluoroacetate
CID 156853946
2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 175322264
3-[Ethyl(oxolan-2-ylmethyl)amino]-4,4,4-trifluorobutanoic acid
CID 63069015
4,4,4-Trifluoro-3-[methyl(oxolan-2-ylmethyl)amino]butanoic acid
CID 63073309
4,4,4-Trifluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoic acid
CID 66372219
3-(4,4-Difluoro-2-(methoxymethyl)pyrrolidin-1-yl)propanoic acid
CID 121204097
3-(2-(Ethoxymethyl)-4,4-difluoropyrrolidin-1-yl)propanoic acid
CID 121204129
1,1,1-Trifluoro-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol
CID 127008809
3-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid
CID 129502184
3-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid
CID 129502185
3-[(2R)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid
CID 129503121
3-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]propanoic acid
CID 129503122

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid (CID 165467560) is 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid is O=C(O)C(F)(F)CN1C[C@@H]2C[C@H]1CO2.
What is the InChIKey of 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid?
The InChIKey is JWGHGHLXUDXSHW-WDSKDSINSA-N. The full InChI is InChI=1S/C8H11F2NO3/c9-8(10,7(12)13)4-11-2-6-1-5(11)3-14-6/h5-6H,1-4H2,(H,12,13)/t5-,6-/m0/s1.
What are the key properties of 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid?
2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid has a molecular weight of 207.18 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid is sourced from PubChem (CID 165467560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).