ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

C10H14FNO3 — CID 11085185

IUPACethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@H]2CC[C@@H]1[C@@H](F)C(=O)C2
InChIInChI=1S/C10H14FNO3/c1-2-15-10(14)12-6-3-4-7(12)9(11)8(13)5-6/h6-7,9H,2-5H2,1H3/t6-,7+,9+/m0/s1
InChIKeyRVWNCOCDZHDMIY-LKEWCRSYSA-N
MW215.22 g/mol
LogP1.29
Rot. Bonds1

About ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11085185) has the molecular formula C10H14FNO3 and a molecular weight of 215.22 g/mol. Its IUPAC name is ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID11085185
Molecular FormulaC10H14FNO3
Molecular Weight215.22 g/mol
Exact Mass215.10
IUPAC Nameethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@H]2CC[C@@H]1[C@@H](F)C(=O)C2
InChIInChI=1S/C10H14FNO3/c1-2-15-10(14)12-6-3-4-7(12)9(11)8(13)5-6/h6-7,9H,2-5H2,1H3/t6-,7+,9+/m0/s1
InChIKeyRVWNCOCDZHDMIY-LKEWCRSYSA-N
XLogP1.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-Butyl 3-oxo-8-azabicyclo(3.2.1)octane-8-carboxylate
CID 2794767
Ethyl 3-oxo-8-azabicyclo(3.2.1)octane-8-carboxylate
CID 401882
Tert-butyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112758291
2-Fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
CID 90892508
1-Fluoroethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
CID 91802958
8-Acetyl-8-azabicyclo[3.2.1]octan-3-one
CID 12076772
Methyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 21487037
Ethyl 8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane-8-carboxylate
CID 22601514
tert-butyl (5R)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 122235863
Ethyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 5249619
(1,1,1-Trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70983484
8-(2-Fluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one
CID 89147190

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 11085185) is ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1[C@H]2CC[C@@H]1[C@@H](F)C(=O)C2.
What is the InChIKey of ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RVWNCOCDZHDMIY-LKEWCRSYSA-N. The full InChI is InChI=1S/C10H14FNO3/c1-2-15-10(14)12-6-3-4-7(12)9(11)8(13)5-6/h6-7,9H,2-5H2,1H3/t6-,7+,9+/m0/s1.
What are the key properties of ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 215.22 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 11085185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).