(1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

C17H14F5NO8 — CID 171321422

IUPAC(1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@]12CN(Cc3ccc4c(c3)OC(F)(F)O4)C[C@]1(C(=O)O)C2
InChIInChI=1S/C15H13F2NO6.C2HF3O2/c16-15(17)23-9-2-1-8(3-10(9)24-15)4-18-6-13(11(19)20)5-14(13,7-18)12(21)22;3-2(4,5)1(6)7/h1-3H,4-7H2,(H,19,20)(H,21,22);(H,6,7)/t13-,14+;
InChIKeyMCWNBIOJZPNHMT-KAECKJJSSA-N
MW455.29 g/mol
LogP2.00
Rot. Bonds4

About (1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

(1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 171321422) has the molecular formula C17H14F5NO8 and a molecular weight of 455.29 g/mol. Its IUPAC name is (1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID171321422
Molecular FormulaC17H14F5NO8
Molecular Weight455.29 g/mol
Exact Mass455.06
IUPAC Name(1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@]12CN(Cc3ccc4c(c3)OC(F)(F)O4)C[C@]1(C(=O)O)C2
InChIInChI=1S/C15H13F2NO6.C2HF3O2/c16-15(17)23-9-2-1-8(3-10(9)24-15)4-18-6-13(11(19)20)5-14(13,7-18)12(21)22;3-2(4,5)1(6)7/h1-3H,4-7H2,(H,19,20)(H,21,22);(H,6,7)/t13-,14+;
InChIKeyMCWNBIOJZPNHMT-KAECKJJSSA-N
XLogP2.00
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 67536721
2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 167751876
(1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916203
(3aR,7aR)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811694
(1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916265
(3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135112366
(1S,5R)-3-[(4-methoxy-2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916228
(1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154918422
cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134702101
(1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916060
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
CID 166251796
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylic acid
CID 141222782

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (CID 171321422) is (1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)[C@@]12CN(Cc3ccc4c(c3)OC(F)(F)O4)C[C@]1(C(=O)O)C2.
What is the InChIKey of (1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MCWNBIOJZPNHMT-KAECKJJSSA-N. The full InChI is InChI=1S/C15H13F2NO6.C2HF3O2/c16-15(17)23-9-2-1-8(3-10(9)24-15)4-18-6-13(11(19)20)5-14(13,7-18)12(21)22;3-2(4,5)1(6)7/h1-3H,4-7H2,(H,19,20)(H,21,22);(H,6,7)/t13-,14+;.
What are the key properties of (1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
(1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 455.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171321422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).