2-O-tert-butyl 3-O-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate

C14H21F2NO4 — CID 141191768

IUPAC2-O-tert-butyl 3-O-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC[C@H](CC2(F)F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F2NO4/c1-13(2,3)21-12(19)17-8-5-6-9(14(15,16)7-8)10(17)11(18)20-4/h8-10H,5-7H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeyUUCKYHLFUNBXQK-UTLUCORTSA-N
MW305.32 g/mol
LogP2.58
Rot. Bonds1

About 2-O-tert-butyl 3-O-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate (PubChem CID 141191768) has the molecular formula C14H21F2NO4 and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
PubChem CID141191768
Molecular FormulaC14H21F2NO4
Molecular Weight305.32 g/mol
Exact Mass305.14
IUPAC Name2-O-tert-butyl 3-O-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC[C@H](CC2(F)F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F2NO4/c1-13(2,3)21-12(19)17-8-5-6-9(14(15,16)7-8)10(17)11(18)20-4/h8-10H,5-7H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeyUUCKYHLFUNBXQK-UTLUCORTSA-N
XLogP2.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-tert-butyl 3-O-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-(tert-Butoxycarbonyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 13712632
(S)-2-(tert-Butoxycarbonyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 13712633
2-O-tert-butyl 3-O-ethyl (1R,3S,4S)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 44129067
(1R,3S,4S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 44129068
Ethyl (1R,3R,4R)-rel-2-Boc-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 44129148
(1R,3S,4S)-2-(tert-Butoxycarbonyl)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 44129149
4-(4,4-Difluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 69471157
4-(3,3-Difluoro-propyl)-piperidine-1,2-dicarboxylic acid 1-tert-butyl ester
CID 69472740
4-Fluoro-4-propyl-piperidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69914526
(1S,3S,4S)-2-tert-butoxycarbonyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 72207639
2-Tert-butoxycarbonyl-5-fluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 74928706
1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate
CID 90328367

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate (CID 141191768) is 2-O-tert-butyl 3-O-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H]2CC[C@H](CC2(F)F)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The InChIKey is UUCKYHLFUNBXQK-UTLUCORTSA-N. The full InChI is InChI=1S/C14H21F2NO4/c1-13(2,3)21-12(19)17-8-5-6-9(14(15,16)7-8)10(17)11(18)20-4/h8-10H,5-7H2,1-4H3/t8-,9+,10+/m1/s1.
What are the key properties of 2-O-tert-butyl 3-O-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate has a molecular weight of 305.32 g/mol, XLogP of 2.58, 1 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-methyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate is sourced from PubChem (CID 141191768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).