2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid

C15H21FN2O2 — CID 114832067

IUPAC2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid
SMILESCC(Cc1ccc(F)cc1)(C(=O)O)N1CCCNCC1
InChIInChI=1S/C15H21FN2O2/c1-15(14(19)20,18-9-2-7-17-8-10-18)11-12-3-5-13(16)6-4-12/h3-6,17H,2,7-11H2,1H3,(H,19,20)
InChIKeyAKVLKVZLLJIBIQ-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.51
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid

2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid (PubChem CID 114832067) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid
PubChem CID114832067
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid
SMILESCC(Cc1ccc(F)cc1)(C(=O)O)N1CCCNCC1
InChIInChI=1S/C15H21FN2O2/c1-15(14(19)20,18-9-2-7-17-8-10-18)11-12-3-5-13(16)6-4-12/h3-6,17H,2,7-11H2,1H3,(H,19,20)
InChIKeyAKVLKVZLLJIBIQ-UHFFFAOYSA-N
XLogP1.51
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-phenyl-2-piperazin-1-ylpropanoic acid
CID 82239792
ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate
CID 114832094
2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid
CID 60994245
2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 84747091
2-(1,4-diazepan-1-yl)-2-(2,6-difluorophenyl)propanoic acid
CID 60994521
4-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutanoic acid
CID 43803460
3-(4-hydroxyphenyl)-2-methyl-2-morpholin-4-ylpropanoic acid
CID 84752469
3-(4-ethylphenyl)-2-methyl-2-morpholin-4-ylpropanoic acid
CID 84752467
1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 82091540
3-(4-hydroxyphenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid
CID 84752381
2-benzyl-2-piperazin-1-ylbutanoic acid
CID 79008570
3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropanoic acid
CID 84752395

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid?
The IUPAC name of 2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid (CID 114832067) is 2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid is CC(Cc1ccc(F)cc1)(C(=O)O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid?
The InChIKey is AKVLKVZLLJIBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-15(14(19)20,18-9-2-7-17-8-10-18)11-12-3-5-13(16)6-4-12/h3-6,17H,2,7-11H2,1H3,(H,19,20).
What are the key properties of 2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid?
2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid has a molecular weight of 280.34 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 114832067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).