(2R,4R)-4-isoquinolin-6-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C22H25F3N2O7 — CID 67022929

IUPAC(2R,4R)-4-isoquinolin-6-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc3cnccc3c2)C[C@@H]1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O5.C2HF3O2/c1-20(2,3)27-19(25)22-9-7-16(11-17(22)18(23)24)26-15-5-4-14-12-21-8-6-13(14)10-15;3-2(4,5)1(6)7/h4-6,8,10,12,16-17H,7,9,11H2,1-3H3,(H,23,24);(H,6,7)/t16-,17-;/m1./s1
InChIKeyTZBABNMEZPBEPS-GBNZRNLASA-N
MW486.44 g/mol
LogP4.10
Rot. Bonds3

About (2R,4R)-4-isoquinolin-6-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2R,4R)-4-isoquinolin-6-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67022929) has the molecular formula C22H25F3N2O7 and a molecular weight of 486.44 g/mol. Its IUPAC name is (2R,4R)-4-isoquinolin-6-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,4R)-4-isoquinolin-6-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67022929
Molecular FormulaC22H25F3N2O7
Molecular Weight486.44 g/mol
Exact Mass486.16
IUPAC Name(2R,4R)-4-isoquinolin-6-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc3cnccc3c2)C[C@@H]1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O5.C2HF3O2/c1-20(2,3)27-19(25)22-9-7-16(11-17(22)18(23)24)26-15-5-4-14-12-21-8-6-13(14)10-15;3-2(4,5)1(6)7/h4-6,8,10,12,16-17H,7,9,11H2,1-3H3,(H,23,24);(H,6,7)/t16-,17-;/m1./s1
InChIKeyTZBABNMEZPBEPS-GBNZRNLASA-N
XLogP4.10
TPSA126.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-isoquinolin-6-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,4R)-4-isoquinolin-6-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67022929) is (2R,4R)-4-isoquinolin-6-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,4R)-4-isoquinolin-6-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,4R)-4-isoquinolin-6-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc3cnccc3c2)C[C@@H]1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,4R)-4-isoquinolin-6-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is TZBABNMEZPBEPS-GBNZRNLASA-N. The full InChI is InChI=1S/C20H24N2O5.C2HF3O2/c1-20(2,3)27-19(25)22-9-7-16(11-17(22)18(23)24)26-15-5-4-14-12-21-8-6-13(14)10-15;3-2(4,5)1(6)7/h4-6,8,10,12,16-17H,7,9,11H2,1-3H3,(H,23,24);(H,6,7)/t16-,17-;/m1./s1.
What are the key properties of (2R,4R)-4-isoquinolin-6-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2R,4R)-4-isoquinolin-6-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 486.44 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-isoquinolin-6-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67022929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).