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

C18H20F3NO7 — CID 154916228

IUPAC(1S,5R)-3-[(4-methoxy-2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19NO5.C2HF3O2/c1-10-5-12(22-2)4-3-11(10)6-17-8-15(13(18)19)7-16(15,9-17)14(20)21;3-2(4,5)1(6)7/h3-5H,6-9H2,1-2H3,(H,18,19)(H,20,21);(H,6,7)/t15-,16+;
InChIKeyBLPYKDKAAFWNCW-FAESNJTISA-N
MW419.35 g/mol
LogP2.00
Rot. Bonds5

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

(1S,5R)-3-[(4-methoxy-2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154916228) has the molecular formula C18H20F3NO7 and a molecular weight of 419.35 g/mol. Its IUPAC name is (1S,5R)-3-[(4-methoxy-2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,5R)-3-[(4-methoxy-2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154916228
Molecular FormulaC18H20F3NO7
Molecular Weight419.35 g/mol
Exact Mass419.12
IUPAC Name(1S,5R)-3-[(4-methoxy-2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19NO5.C2HF3O2/c1-10-5-12(22-2)4-3-11(10)6-17-8-15(13(18)19)7-16(15,9-17)14(20)21;3-2(4,5)1(6)7/h3-5H,6-9H2,1-2H3,(H,18,19)(H,20,21);(H,6,7)/t15-,16+;
InChIKeyBLPYKDKAAFWNCW-FAESNJTISA-N
XLogP2.00
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135118557
(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
3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324895
3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321335
(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
[9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 69442872
4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid
CID 21195895
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-methoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70737753
2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide
CID 91715409
(6-methoxynaphthalen-2-yl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 69439044

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(4-methoxy-2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (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) is (1S,5R)-3-[(4-methoxy-2-methylphenyl)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-[(4-methoxy-2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,5R)-3-[(4-methoxy-2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is COc1ccc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,5R)-3-[(4-methoxy-2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BLPYKDKAAFWNCW-FAESNJTISA-N. The full InChI is InChI=1S/C16H19NO5.C2HF3O2/c1-10-5-12(22-2)4-3-11(10)6-17-8-15(13(18)19)7-16(15,9-17)14(20)21;3-2(4,5)1(6)7/h3-5H,6-9H2,1-2H3,(H,18,19)(H,20,21);(H,6,7)/t15-,16+;.
What are the key properties of (1S,5R)-3-[(4-methoxy-2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
(1S,5R)-3-[(4-methoxy-2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 419.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(4-methoxy-2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154916228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).