2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C14H22FNO4 — CID 141191713

IUPAC2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@H](C[C@@H]2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO4/c1-5-19-12(17)11-9-6-8(7-10(9)15)16(11)13(18)20-14(2,3)4/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11+/m1/s1
InChIKeyHPRGBCBVSRQVMV-ZNSHCXBVSA-N
MW287.33 g/mol
LogP2.29
Rot. Bonds2

About 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 141191713) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID141191713
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@H](C[C@@H]2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO4/c1-5-19-12(17)11-9-6-8(7-10(9)15)16(11)13(18)20-14(2,3)4/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11+/m1/s1
InChIKeyHPRGBCBVSRQVMV-ZNSHCXBVSA-N
XLogP2.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-N-Boc-2-azabicyclo(2.2.1)heptane-3-carboxylic acid
CID 69804458
(1R,3S,4S)-2-(tert-Butoxycarbonyl)-2-azabicyclo(2.2.1)heptane-3-carboxylic acid
CID 18396216
rac-(1R,3R,4S)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 69134534
rac-2-tert-butyl 3-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo(2.2.1)heptane-2,3-dicarboxylate hydrochloride
CID 146049374
rac-(1R,3S,4R)-2-((tert-butoxy)carbonyl)-1-fluoro-2-azabicyclo(2.2.1)heptane-3-carboxylic acid
CID 154878693
(1S,3S,5S)-2-Tert-butyl 3-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 50987983
(3S)-N-Boc-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 53249488
(1S,4R)-2-(tert-Butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 130851349
2-O-tert-butyl 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 135001764
2-(tert-Butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 15056388
7-Fluoro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 18437300
1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate
CID 18446446

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 141191713) is 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@@H]2C[C@H](C[C@@H]2F)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is HPRGBCBVSRQVMV-ZNSHCXBVSA-N. The full InChI is InChI=1S/C14H22FNO4/c1-5-19-12(17)11-9-6-8(7-10(9)15)16(11)13(18)20-14(2,3)4/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11+/m1/s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 287.33 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 141191713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).