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

C15H21FN2O3 — CID 62984247

IUPAC2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)N(C)C(C)c1ccccc1F
InChIInChI=1S/C15H21FN2O3/c1-5-13(14(19)20)18(4)15(21)17(3)10(2)11-8-6-7-9-12(11)16/h6-10,13H,5H2,1-4H3,(H,19,20)
InChIKeyXDUGANAINNDNAM-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.73
Rot. Bonds5

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

2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid (PubChem CID 62984247) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
PubChem CID62984247
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)N(C)C(C)c1ccccc1F
InChIInChI=1S/C15H21FN2O3/c1-5-13(14(19)20)18(4)15(21)17(3)10(2)11-8-6-7-9-12(11)16/h6-10,13H,5H2,1-4H3,(H,19,20)
InChIKeyXDUGANAINNDNAM-UHFFFAOYSA-N
XLogP2.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-fluorophenyl)ethyl-methylamino]butanamide
CID 62985920
2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid
CID 65226301
4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62986010
(2S)-2-amino-N-[1-(2-fluorophenyl)ethyl]-N,3-dimethylpentanamide
CID 61172862
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62984958
2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-prop-2-enylamino]acetic acid
CID 79270841
2-[1-(2-fluorophenyl)ethyl-methylamino]acetic acid
CID 62979540
N-[1-(2-fluorophenyl)ethyl]-N-methyl-2-(methylamino)acetamide
CID 60939648
N-[1-(2-fluorophenyl)ethyl]-N-methyl-2-phenoxyacetamide
CID 86925373
(2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 62985653
N-[1-(2-fluorophenyl)ethyl]-4-hydroxy-N-methylpentanamide
CID 79200476
N-[1-(2-fluorophenyl)ethyl]-N-methylbut-2-enamide
CID 112725705

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid?
The IUPAC name of 2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid (CID 62984247) is 2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid.
What is the SMILES notation for 2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid?
The canonical SMILES for 2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)N(C)C(C)c1ccccc1F.
What is the InChIKey of 2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid?
The InChIKey is XDUGANAINNDNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-5-13(14(19)20)18(4)15(21)17(3)10(2)11-8-6-7-9-12(11)16/h6-10,13H,5H2,1-4H3,(H,19,20).
What are the key properties of 2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid?
2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid is sourced from PubChem (CID 62984247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).