methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate

C14H17FN2O2 — CID 103912107

IUPACmethyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)Cc1cccc(C#N)c1F
InChIInChI=1S/C14H17FN2O2/c1-3-17(8-7-13(18)19-2)10-12-6-4-5-11(9-16)14(12)15/h4-6H,3,7-8,10H2,1-2H3
InChIKeyYIACUQSORNRWHT-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.08
Rot. Bonds6

About methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate

methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate (PubChem CID 103912107) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate
PubChem CID103912107
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Namemethyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)Cc1cccc(C#N)c1F
InChIInChI=1S/C14H17FN2O2/c1-3-17(8-7-13(18)19-2)10-12-6-4-5-11(9-16)14(12)15/h4-6H,3,7-8,10H2,1-2H3
InChIKeyYIACUQSORNRWHT-UHFFFAOYSA-N
XLogP2.08
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate
CID 169245492
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
methyl 3-[(2,3-dichlorophenyl)methyl-ethylamino]propanoate
CID 113228358
2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426085
3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile
CID 103912046
methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate
CID 106793293
methyl 3-[[3-(aminomethyl)-2-fluorophenyl]methyl-(2-methoxyethyl)amino]propanoate
CID 107113550
3-[(2-cyanophenyl)methyl-propylamino]propanoic acid
CID 82327915
methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate
CID 107120019
4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118788
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
methyl 3-[(2-aminophenyl)methyl-propylamino]propanoate
CID 63949117

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate?
The IUPAC name of methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate (CID 103912107) is methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate?
The canonical SMILES for methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate is CCN(CCC(=O)OC)Cc1cccc(C#N)c1F.
What is the InChIKey of methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate?
The InChIKey is YIACUQSORNRWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-3-17(8-7-13(18)19-2)10-12-6-4-5-11(9-16)14(12)15/h4-6H,3,7-8,10H2,1-2H3.
What are the key properties of methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate?
methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate has a molecular weight of 264.30 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate is sourced from PubChem (CID 103912107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).