(1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

C17H16F5NO7 — CID 154918422

IUPAC(1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc(F)c(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15F2NO5.C2HF3O2/c1-23-8-2-10(16)9(11(17)3-8)4-18-6-14(12(19)20)5-15(14,7-18)13(21)22;3-2(4,5)1(6)7/h2-3H,4-7H2,1H3,(H,19,20)(H,21,22);(H,6,7)/t14-,15+;
InChIKeyRRFYZGOUOQNNOK-KBGJBQQCSA-N
MW441.31 g/mol
LogP1.97
Rot. Bonds5

About (1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

(1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154918422) has the molecular formula C17H16F5NO7 and a molecular weight of 441.31 g/mol. Its IUPAC name is (1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154918422
Molecular FormulaC17H16F5NO7
Molecular Weight441.31 g/mol
Exact Mass441.08
IUPAC Name(1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc(F)c(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15F2NO5.C2HF3O2/c1-23-8-2-10(16)9(11(17)3-8)4-18-6-14(12(19)20)5-15(14,7-18)13(21)22;3-2(4,5)1(6)7/h2-3H,4-7H2,1H3,(H,19,20)(H,21,22);(H,6,7)/t14-,15+;
InChIKeyRRFYZGOUOQNNOK-KBGJBQQCSA-N
XLogP1.97
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[(3-fluoro-2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135090423
(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
(1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916268
(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
(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
(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
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid
CID 56839103
3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324895
(1R,5S)-3-[2-(3,5-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135099721
[9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 69442872
1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046096

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (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) is (1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is COc1cc(F)c(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RRFYZGOUOQNNOK-KBGJBQQCSA-N. The full InChI is InChI=1S/C15H15F2NO5.C2HF3O2/c1-23-8-2-10(16)9(11(17)3-8)4-18-6-14(12(19)20)5-15(14,7-18)13(21)22;3-2(4,5)1(6)7/h2-3H,4-7H2,1H3,(H,19,20)(H,21,22);(H,6,7)/t14-,15+;.
What are the key properties of (1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
(1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 441.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154918422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).