ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate

C20H22F3NO3 — CID 90725527

IUPACethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(C(O)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H22F3NO3/c1-2-27-19(26)17(18(25)20(21,22)23)24(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12,17-18,25H,2,13-14H2,1H3
InChIKeyZVXCRKMWRXBHQC-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.54
Rot. Bonds8

About ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate

ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate (PubChem CID 90725527) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate
PubChem CID90725527
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Nameethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(C(O)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H22F3NO3/c1-2-27-19(26)17(18(25)20(21,22)23)24(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12,17-18,25H,2,13-14H2,1H3
InChIKeyZVXCRKMWRXBHQC-UHFFFAOYSA-N
XLogP3.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-Dibenzyl-L-serine methyl ester
CID 16217031
methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate
CID 13483447
(4-Benzylmorpholin-2-yl)acetic acid
CID 4163696
3-(Dibenzylamino)oxetane-3-carboxylic acid
CID 66616918
methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate
CID 15487552
4-Benzylmorpholine-3-carboxylic acid hydrochloride
CID 53407884
Ethyl 3-chloro-2-(dibenzylamino)-4,4,4-trifluorobutanoate
CID 91303129
diethyl (2S,3S)-2-(dibenzylamino)-3-fluorobutanedioate
CID 101994066
Ethyl 2-[benzyl-(1-fluoro-4-phenylbutan-2-yl)amino]acetate
CID 177853332
ethyl (2S,6S)-6-methyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 15697769
(S)-ethyl 2-(dibenzylamino)propanoate
CID 10891827
N,N-Bis(phenylmethyl)-L-serine
CID 11055238

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate?
The IUPAC name of ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate (CID 90725527) is ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate.
What is the SMILES notation for ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate?
The canonical SMILES for ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate is CCOC(=O)C(C(O)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate?
The InChIKey is ZVXCRKMWRXBHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-2-27-19(26)17(18(25)20(21,22)23)24(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12,17-18,25H,2,13-14H2,1H3.
What are the key properties of ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate?
ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate has a molecular weight of 381.39 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate is sourced from PubChem (CID 90725527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).