2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C14H21F2NO4 — CID 87056732

IUPAC2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@H]([C@H](F)[C@@H]2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F2NO4/c1-5-20-12(18)11-7-6-8(10(16)9(7)15)17(11)13(19)21-14(2,3)4/h7-11H,5-6H2,1-4H3/t7-,8-,9-,10+,11+/m1/s1
InChIKeyABAFCJJMKGKKLR-APLZJWDSSA-N
MW305.32 g/mol
LogP2.23
Rot. Bonds2

About 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 87056732) has the molecular formula C14H21F2NO4 and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID87056732
Molecular FormulaC14H21F2NO4
Molecular Weight305.32 g/mol
Exact Mass305.14
IUPAC Name2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@H]([C@H](F)[C@@H]2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F2NO4/c1-5-20-12(18)11-7-6-8(10(16)9(7)15)17(11)13(19)21-14(2,3)4/h7-11H,5-6H2,1-4H3/t7-,8-,9-,10+,11+/m1/s1
InChIKeyABAFCJJMKGKKLR-APLZJWDSSA-N
XLogP2.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-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
(1beta,5beta)-6,6-Difluoro-3-azabicyclo[3.1.0]hexane-2beta,3-dicarboxylic acid 2-methyl 3-tert-butyl ester
CID 15479788
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,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 87056732) is 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-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,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@@H]2C[C@H]([C@H](F)[C@@H]2F)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is ABAFCJJMKGKKLR-APLZJWDSSA-N. The full InChI is InChI=1S/C14H21F2NO4/c1-5-20-12(18)11-7-6-8(10(16)9(7)15)17(11)13(19)21-14(2,3)4/h7-11H,5-6H2,1-4H3/t7-,8-,9-,10+,11+/m1/s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 305.32 g/mol, XLogP of 2.23, 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,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 87056732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).