methyl 2-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-2-methylpropanoate

C15H23FN2O2 — CID 114832098

IUPACmethyl 2-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(Cc1ccc(F)cc1)NCCN(C)C
InChIInChI=1S/C15H23FN2O2/c1-15(14(19)20-4,17-9-10-18(2)3)11-12-5-7-13(16)8-6-12/h5-8,17H,9-11H2,1-4H3
InChIKeyNKCAIDOPYWGVJZ-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.45
Rot. Bonds7

About methyl 2-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-2-methylpropanoate

methyl 2-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-2-methylpropanoate (PubChem CID 114832098) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 2-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-2-methylpropanoate
PubChem CID114832098
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Namemethyl 2-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(Cc1ccc(F)cc1)NCCN(C)C
InChIInChI=1S/C15H23FN2O2/c1-15(14(19)20-4,17-9-10-18(2)3)11-12-5-7-13(16)8-6-12/h5-8,17H,9-11H2,1-4H3
InChIKeyNKCAIDOPYWGVJZ-UHFFFAOYSA-N
XLogP1.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Camylofin
CID 5902
L-alanyl-L-phenylalanine
CID 96814
Leu-Phe zwitterion
CID 6992309
peptide 30 [PMID: 27019010]
CID 11750118
CID 6993119
CID 6993119
Methyl 2-(2-amino-3-phenylpropanamido)-4-methylpentanoate hydrochloride
CID 11958761
Acetyl-L-phenylalanine ethyl ester
CID 94229
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]hexanoate
CID 9842314
Ethyl 2-acetamido-3-phenylpropanoate
CID 600541
Methyl n-acetyl-d-phenylalaninate
CID 704003
2-[(Ammonioacetyl)amino]-3-phenylpropanoate
CID 4690601
(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoate
CID 6992394

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-2-methylpropanoate?
The IUPAC name of methyl 2-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-2-methylpropanoate (CID 114832098) is methyl 2-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-2-methylpropanoate?
The canonical SMILES for methyl 2-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-2-methylpropanoate is COC(=O)C(C)(Cc1ccc(F)cc1)NCCN(C)C.
What is the InChIKey of methyl 2-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-2-methylpropanoate?
The InChIKey is NKCAIDOPYWGVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-15(14(19)20-4,17-9-10-18(2)3)11-12-5-7-13(16)8-6-12/h5-8,17H,9-11H2,1-4H3.
What are the key properties of methyl 2-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-2-methylpropanoate?
methyl 2-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-2-methylpropanoate has a molecular weight of 282.36 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-2-methylpropanoate is sourced from PubChem (CID 114832098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).