carboxy (2S)-5-[2-[[(2R)-2-hydroxy-2-[2-(trifluoromethoxy)phenyl]ethyl]amino]propyl]-1,3-benzodioxole-2-carboxylate

C21H20F3NO8 — CID 57320231

IUPACcarboxy (2S)-5-[2-[[(2R)-2-hydroxy-2-[2-(trifluoromethoxy)phenyl]ethyl]amino]propyl]-1,3-benzodioxole-2-carboxylate
SMILESCC(Cc1ccc2c(c1)O[C@@H](C(=O)OC(=O)O)O2)NC[C@H](O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C21H20F3NO8/c1-11(25-10-14(26)13-4-2-3-5-15(13)33-21(22,23)24)8-12-6-7-16-17(9-12)31-19(30-16)18(27)32-20(28)29/h2-7,9,11,14,19,25-26H,8,10H2,1H3,(H,28,29)/t11?,14-,19-/m0/s1
InChIKeyRUWGXYNRRXCGMP-MMNKHWDLSA-N
MW471.38 g/mol
LogP3.16
Rot. Bonds8

About carboxy (2S)-5-[2-[[(2R)-2-hydroxy-2-[2-(trifluoromethoxy)phenyl]ethyl]amino]propyl]-1,3-benzodioxole-2-carboxylate

carboxy (2S)-5-[2-[[(2R)-2-hydroxy-2-[2-(trifluoromethoxy)phenyl]ethyl]amino]propyl]-1,3-benzodioxole-2-carboxylate (PubChem CID 57320231) has the molecular formula C21H20F3NO8 and a molecular weight of 471.38 g/mol. Its IUPAC name is carboxy (2S)-5-[2-[[(2R)-2-hydroxy-2-[2-(trifluoromethoxy)phenyl]ethyl]amino]propyl]-1,3-benzodioxole-2-carboxylate.

Molecular Properties

Compound Namecarboxy (2S)-5-[2-[[(2R)-2-hydroxy-2-[2-(trifluoromethoxy)phenyl]ethyl]amino]propyl]-1,3-benzodioxole-2-carboxylate
PubChem CID57320231
Molecular FormulaC21H20F3NO8
Molecular Weight471.38 g/mol
Exact Mass471.11
IUPAC Namecarboxy (2S)-5-[2-[[(2R)-2-hydroxy-2-[2-(trifluoromethoxy)phenyl]ethyl]amino]propyl]-1,3-benzodioxole-2-carboxylate
SMILESCC(Cc1ccc2c(c1)O[C@@H](C(=O)OC(=O)O)O2)NC[C@H](O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C21H20F3NO8/c1-11(25-10-14(26)13-4-2-3-5-15(13)33-21(22,23)24)8-12-6-7-16-17(9-12)31-19(30-16)18(27)32-20(28)29/h2-7,9,11,14,19,25-26H,8,10H2,1H3,(H,28,29)/t11?,14-,19-/m0/s1
InChIKeyRUWGXYNRRXCGMP-MMNKHWDLSA-N
XLogP3.16
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxy (2S)-5-[2-[[(2R)-2-hydroxy-2-[2-(trifluoromethoxy)phenyl]ethyl]amino]propyl]-1,3-benzodioxole-2-carboxylate?
The IUPAC name of carboxy (2S)-5-[2-[[(2R)-2-hydroxy-2-[2-(trifluoromethoxy)phenyl]ethyl]amino]propyl]-1,3-benzodioxole-2-carboxylate (CID 57320231) is carboxy (2S)-5-[2-[[(2R)-2-hydroxy-2-[2-(trifluoromethoxy)phenyl]ethyl]amino]propyl]-1,3-benzodioxole-2-carboxylate.
What is the SMILES notation for carboxy (2S)-5-[2-[[(2R)-2-hydroxy-2-[2-(trifluoromethoxy)phenyl]ethyl]amino]propyl]-1,3-benzodioxole-2-carboxylate?
The canonical SMILES for carboxy (2S)-5-[2-[[(2R)-2-hydroxy-2-[2-(trifluoromethoxy)phenyl]ethyl]amino]propyl]-1,3-benzodioxole-2-carboxylate is CC(Cc1ccc2c(c1)O[C@@H](C(=O)OC(=O)O)O2)NC[C@H](O)c1ccccc1OC(F)(F)F.
What is the InChIKey of carboxy (2S)-5-[2-[[(2R)-2-hydroxy-2-[2-(trifluoromethoxy)phenyl]ethyl]amino]propyl]-1,3-benzodioxole-2-carboxylate?
The InChIKey is RUWGXYNRRXCGMP-MMNKHWDLSA-N. The full InChI is InChI=1S/C21H20F3NO8/c1-11(25-10-14(26)13-4-2-3-5-15(13)33-21(22,23)24)8-12-6-7-16-17(9-12)31-19(30-16)18(27)32-20(28)29/h2-7,9,11,14,19,25-26H,8,10H2,1H3,(H,28,29)/t11?,14-,19-/m0/s1.
What are the key properties of carboxy (2S)-5-[2-[[(2R)-2-hydroxy-2-[2-(trifluoromethoxy)phenyl]ethyl]amino]propyl]-1,3-benzodioxole-2-carboxylate?
carboxy (2S)-5-[2-[[(2R)-2-hydroxy-2-[2-(trifluoromethoxy)phenyl]ethyl]amino]propyl]-1,3-benzodioxole-2-carboxylate has a molecular weight of 471.38 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy (2S)-5-[2-[[(2R)-2-hydroxy-2-[2-(trifluoromethoxy)phenyl]ethyl]amino]propyl]-1,3-benzodioxole-2-carboxylate is sourced from PubChem (CID 57320231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).