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

C20H23F2NO3 — CID 15673911

IUPACethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(C(O)C(F)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H23F2NO3/c1-2-26-20(25)17(18(24)19(21)22)23(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12,17-19,24H,2,13-14H2,1H3
InChIKeySIPBKLVGIPRFKD-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.25
Rot. Bonds9

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

ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate (PubChem CID 15673911) has the molecular formula C20H23F2NO3 and a molecular weight of 363.40 g/mol. Its IUPAC name is ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate
PubChem CID15673911
Molecular FormulaC20H23F2NO3
Molecular Weight363.40 g/mol
Exact Mass363.16
IUPAC Nameethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate
SMILESCCOC(=O)C(C(O)C(F)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H23F2NO3/c1-2-26-20(25)17(18(24)19(21)22)23(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12,17-19,24H,2,13-14H2,1H3
InChIKeySIPBKLVGIPRFKD-UHFFFAOYSA-N
XLogP3.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
ethyl 2-[benzyl(2-hydroxyethyl)amino]propanoate
CID 62116345
ethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate
CID 118184135
3-benzyl-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 69330508
diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate
CID 102464629
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
CID 102477689
methyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate
CID 101112778
ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate
CID 135003986

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate?
The IUPAC name of ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate (CID 15673911) is ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate.
What is the SMILES notation for ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate?
The canonical SMILES for ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate is CCOC(=O)C(C(O)C(F)F)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate?
The InChIKey is SIPBKLVGIPRFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO3/c1-2-26-20(25)17(18(24)19(21)22)23(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12,17-19,24H,2,13-14H2,1H3.
What are the key properties of ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate?
ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate has a molecular weight of 363.40 g/mol, XLogP of 3.25, 9 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-difluoro-3-hydroxybutanoate is sourced from PubChem (CID 15673911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).