4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid

C15H21FN2O3 — CID 62986010

IUPAC4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
SMILESCC(c1ccccc1F)N(C)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C15H21FN2O3/c1-11(12-7-4-5-8-13(12)16)18(3)15(21)17(2)10-6-9-14(19)20/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,20)
InChIKeyBBHYMTDWCSDCEZ-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.74
Rot. Bonds6

About 4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid

4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid (PubChem CID 62986010) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
PubChem CID62986010
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
SMILESCC(c1ccccc1F)N(C)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C15H21FN2O3/c1-11(12-7-4-5-8-13(12)16)18(3)15(21)17(2)10-6-9-14(19)20/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,20)
InChIKeyBBHYMTDWCSDCEZ-UHFFFAOYSA-N
XLogP2.74
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62984247
2-[1-(2-fluorophenyl)ethyl-methylamino]acetic acid
CID 62979540
2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-prop-2-enylamino]acetic acid
CID 79270841
5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid
CID 146145494
5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid
CID 174425583
N-[1-(2-fluorophenyl)ethyl]-4-hydroxy-N-methylpentanamide
CID 79200476
2-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62984778
N-[1-(2-fluorophenyl)ethyl]-N-methyl-2-(methylamino)acetamide
CID 60939648
N-[1-(2-fluorophenyl)ethyl]-N-methyl-2-phenoxyacetamide
CID 86925373
(4S)-4-amino-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-methyl-4-phenylbutanamide
CID 99804367
3-amino-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethyl-3-phenylpropanamide;hydrochloride
CID 119710675
4-[[2-(2-fluorophenoxy)acetyl]-methylamino]butanoic acid
CID 43092345

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid (CID 62986010) is 4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid is CC(c1ccccc1F)N(C)C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid?
The InChIKey is BBHYMTDWCSDCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-11(12-7-4-5-8-13(12)16)18(3)15(21)17(2)10-6-9-14(19)20/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,20).
What are the key properties of 4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid?
4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid is sourced from PubChem (CID 62986010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).