diethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate

C18H22F3NO5 — CID 177460264

IUPACdiethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate
SMILESCCOC(=O)C(CC(C(=O)NCc1ccccc1)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C18H22F3NO5/c1-3-26-16(24)13(17(25)27-4-2)10-14(18(19,20)21)15(23)22-11-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,22,23)
InChIKeyWSOOWDZLKIQFBL-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.61
Rot. Bonds9

About diethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate

diethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate (PubChem CID 177460264) has the molecular formula C18H22F3NO5 and a molecular weight of 389.37 g/mol. Its IUPAC name is diethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate
PubChem CID177460264
Molecular FormulaC18H22F3NO5
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Namediethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate
SMILESCCOC(=O)C(CC(C(=O)NCc1ccccc1)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C18H22F3NO5/c1-3-26-16(24)13(17(25)27-4-2)10-14(18(19,20)21)15(23)22-11-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,22,23)
InChIKeyWSOOWDZLKIQFBL-UHFFFAOYSA-N
XLogP2.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene;ethyl N-benzylcarbamate
CID 67715166
ethyl (2R,3R)-3-(benzylamino)-2-chloro-4,4,4-trifluorobutanoate
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(2R)-3-amino-N-benzyl-2-hydroxypentanamide;2,2,2-trifluoroacetic acid
CID 131737762
2-amino-N-benzylpentanamide
CID 11020044
diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288
ethyl N-[(2R)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 53344986
[3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate
CID 174760145
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
N-benzyl-2-hydroxypentanamide
CID 141058656
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
N-benzylethanamine;diethyl 2-methylpropanedioate
CID 142885461

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate?
The IUPAC name of diethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate (CID 177460264) is diethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate is CCOC(=O)C(CC(C(=O)NCc1ccccc1)C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate?
The InChIKey is WSOOWDZLKIQFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO5/c1-3-26-16(24)13(17(25)27-4-2)10-14(18(19,20)21)15(23)22-11-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,22,23).
What are the key properties of diethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate?
diethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate has a molecular weight of 389.37 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(benzylcarbamoyl)-3,3,3-trifluoropropyl]propanedioate is sourced from PubChem (CID 177460264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).