(2R,3R)-2,3-dibenzoyloxybutanedioic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine

C30H30F3NO8 — CID 131668136

IUPAC(2R,3R)-2,3-dibenzoyloxybutanedioic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCCNC(C)Cc1cccc(C(F)(F)F)c1.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C12H16F3N/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h1-10,13-14H,(H,19,20)(H,21,22);4-6,8-9,16H,3,7H2,1-2H3/t13-,14-;/m1./s1
InChIKeyXTZKNTOIQQWXMS-DTPOWOMPSA-N
MW589.56 g/mol
LogP4.85
Rot. Bonds11

About (2R,3R)-2,3-dibenzoyloxybutanedioic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine

(2R,3R)-2,3-dibenzoyloxybutanedioic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 131668136) has the molecular formula C30H30F3NO8 and a molecular weight of 589.56 g/mol. Its IUPAC name is (2R,3R)-2,3-dibenzoyloxybutanedioic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name(2R,3R)-2,3-dibenzoyloxybutanedioic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID131668136
Molecular FormulaC30H30F3NO8
Molecular Weight589.56 g/mol
Exact Mass589.19
IUPAC Name(2R,3R)-2,3-dibenzoyloxybutanedioic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCCNC(C)Cc1cccc(C(F)(F)F)c1.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C12H16F3N/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h1-10,13-14H,(H,19,20)(H,21,22);4-6,8-9,16H,3,7H2,1-2H3/t13-,14-;/m1./s1
InChIKeyXTZKNTOIQQWXMS-DTPOWOMPSA-N
XLogP4.85
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.56
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The IUPAC name of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine (CID 131668136) is (2R,3R)-2,3-dibenzoyloxybutanedioic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine.
What is the SMILES notation for (2R,3R)-2,3-dibenzoyloxybutanedioic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The canonical SMILES for (2R,3R)-2,3-dibenzoyloxybutanedioic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine is CCNC(C)Cc1cccc(C(F)(F)F)c1.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is XTZKNTOIQQWXMS-DTPOWOMPSA-N. The full InChI is InChI=1S/C18H14O8.C12H16F3N/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h1-10,13-14H,(H,19,20)(H,21,22);4-6,8-9,16H,3,7H2,1-2H3/t13-,14-;/m1./s1.
What are the key properties of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine has a molecular weight of 589.56 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dibenzoyloxybutanedioic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 131668136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).