4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid

C13H14FN3O3 — CID 82016572

IUPAC4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C13H14FN3O3/c1-17(6-2-3-12(18)19)13(20)16-11-5-4-10(14)7-9(11)8-15/h4-5,7H,2-3,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyDUXGSKBDQGWSQO-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.03
Rot. Bonds5

About 4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid

4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid (PubChem CID 82016572) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
PubChem CID82016572
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C13H14FN3O3/c1-17(6-2-3-12(18)19)13(20)16-11-5-4-10(14)7-9(11)8-15/h4-5,7H,2-3,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyDUXGSKBDQGWSQO-UHFFFAOYSA-N
XLogP2.03
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid
CID 43329804
3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 82017138
3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea
CID 78839739
1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea
CID 78839682
3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
CID 78839337
3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea
CID 78839338
7-(2-cyano-4-fluoroanilino)heptanoic acid
CID 63663443
4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 43438601
6-(2-cyano-4-fluoroanilino)hexanoic acid
CID 63663440
4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 43329846
3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 107799746
2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 82683480

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid?
The IUPAC name of 4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid (CID 82016572) is 4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of 4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid?
The InChIKey is DUXGSKBDQGWSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-17(6-2-3-12(18)19)13(20)16-11-5-4-10(14)7-9(11)8-15/h4-5,7H,2-3,6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid?
4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid has a molecular weight of 279.27 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 82016572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).