ethyl 2,3-bis(dibenzylamino)-2-(4-fluorophenyl)propanoate

C39H39FN2O2 — CID 141416976

IUPACethyl 2,3-bis(dibenzylamino)-2-(4-fluorophenyl)propanoate
SMILESCCOC(=O)C(CN(Cc1ccccc1)Cc1ccccc1)(c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C39H39FN2O2/c1-2-44-38(43)39(36-23-25-37(40)26-24-36,42(29-34-19-11-5-12-20-34)30-35-21-13-6-14-22-35)31-41(27-32-15-7-3-8-16-32)28-33-17-9-4-10-18-33/h3-26H,2,27-31H2,1H3
InChIKeyDMODTJWSHXYRRP-UHFFFAOYSA-N
MW586.75 g/mol
LogP7.99
Rot. Bonds14

About ethyl 2,3-bis(dibenzylamino)-2-(4-fluorophenyl)propanoate

ethyl 2,3-bis(dibenzylamino)-2-(4-fluorophenyl)propanoate (PubChem CID 141416976) has the molecular formula C39H39FN2O2 and a molecular weight of 586.75 g/mol. Its IUPAC name is ethyl 2,3-bis(dibenzylamino)-2-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-bis(dibenzylamino)-2-(4-fluorophenyl)propanoate
PubChem CID141416976
Molecular FormulaC39H39FN2O2
Molecular Weight586.75 g/mol
Exact Mass586.30
IUPAC Nameethyl 2,3-bis(dibenzylamino)-2-(4-fluorophenyl)propanoate
SMILESCCOC(=O)C(CN(Cc1ccccc1)Cc1ccccc1)(c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C39H39FN2O2/c1-2-44-38(43)39(36-23-25-37(40)26-24-36,42(29-34-19-11-5-12-20-34)30-35-21-13-6-14-22-35)31-41(27-32-15-7-3-8-16-32)28-33-17-9-4-10-18-33/h3-26H,2,27-31H2,1H3
InChIKeyDMODTJWSHXYRRP-UHFFFAOYSA-N
XLogP7.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4R,5R)-3-benzyl-4-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591590
Ethyl-piperidyl-diphenylacetate
CID 226492
4-Benzhydryl-1-(3,3-diphenyl-propionyl)-piperazine-2-carboxylic acid ethyl ester
CID 10324784
ethyl (4R,5R)-3-[(4-fluorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591619
Acetic acid, diphenyl-, beta-(4-methyl-1-piperazinyl)phenethyl ester, methobromide
CID 59604
(3R)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one
CID 101234235
(3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one
CID 101234236
ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate
CID 53726154
(S)-methyl 3-(4-(trifluoromethyl)phenyl)-1-trityl-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 57991962
Methyl 3-[4-(trifluoromethyl)phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate
CID 67089634
Ethyl 3-[benzyl(1-phenylethyl)amino]-3-(3-fluoro-4-phenylphenyl)propanoate
CID 69779747
3-[Benzyl-(1(R)-phenylethyl)-amino]-3-(2-fluoro-biphenyl-4-yl)-propionic acid ethyl ester
CID 69779750

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-bis(dibenzylamino)-2-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl 2,3-bis(dibenzylamino)-2-(4-fluorophenyl)propanoate (CID 141416976) is ethyl 2,3-bis(dibenzylamino)-2-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 2,3-bis(dibenzylamino)-2-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl 2,3-bis(dibenzylamino)-2-(4-fluorophenyl)propanoate is CCOC(=O)C(CN(Cc1ccccc1)Cc1ccccc1)(c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 2,3-bis(dibenzylamino)-2-(4-fluorophenyl)propanoate?
The InChIKey is DMODTJWSHXYRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN2O2/c1-2-44-38(43)39(36-23-25-37(40)26-24-36,42(29-34-19-11-5-12-20-34)30-35-21-13-6-14-22-35)31-41(27-32-15-7-3-8-16-32)28-33-17-9-4-10-18-33/h3-26H,2,27-31H2,1H3.
What are the key properties of ethyl 2,3-bis(dibenzylamino)-2-(4-fluorophenyl)propanoate?
ethyl 2,3-bis(dibenzylamino)-2-(4-fluorophenyl)propanoate has a molecular weight of 586.75 g/mol, XLogP of 7.99, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-bis(dibenzylamino)-2-(4-fluorophenyl)propanoate is sourced from PubChem (CID 141416976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).