3-[4-[[(6-fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoic acid

C20H26FN3O4 — CID 11995886

IUPAC3-[4-[[(6-fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoic acid
SMILESCC1(C)C(=O)N(C(=O)NCC2CCN(CCC(=O)O)CC2)c2cc(F)ccc21
InChIInChI=1S/C20H26FN3O4/c1-20(2)15-4-3-14(21)11-16(15)24(18(20)27)19(28)22-12-13-5-8-23(9-6-13)10-7-17(25)26/h3-4,11,13H,5-10,12H2,1-2H3,(H,22,28)(H,25,26)
InChIKeyJVVLYTTVJFHIKW-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.35
Rot. Bonds5

About 3-[4-[[(6-fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoic acid

3-[4-[[(6-fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoic acid (PubChem CID 11995886) has the molecular formula C20H26FN3O4 and a molecular weight of 391.44 g/mol. Its IUPAC name is 3-[4-[[(6-fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(6-fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoic acid
PubChem CID11995886
Molecular FormulaC20H26FN3O4
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name3-[4-[[(6-fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoic acid
SMILESCC1(C)C(=O)N(C(=O)NCC2CCN(CCC(=O)O)CC2)c2cc(F)ccc21
InChIInChI=1S/C20H26FN3O4/c1-20(2)15-4-3-14(21)11-16(15)24(18(20)27)19(28)22-12-13-5-8-23(9-6-13)10-7-17(25)26/h3-4,11,13H,5-10,12H2,1-2H3,(H,22,28)(H,25,26)
InChIKeyJVVLYTTVJFHIKW-UHFFFAOYSA-N
XLogP2.35
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(6-fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[(6-fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoic acid (CID 11995886) is 3-[4-[[(6-fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[(6-fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[(6-fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoic acid is CC1(C)C(=O)N(C(=O)NCC2CCN(CCC(=O)O)CC2)c2cc(F)ccc21.
What is the InChIKey of 3-[4-[[(6-fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoic acid?
The InChIKey is JVVLYTTVJFHIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O4/c1-20(2)15-4-3-14(21)11-16(15)24(18(20)27)19(28)22-12-13-5-8-23(9-6-13)10-7-17(25)26/h3-4,11,13H,5-10,12H2,1-2H3,(H,22,28)(H,25,26).
What are the key properties of 3-[4-[[(6-fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoic acid?
3-[4-[[(6-fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 391.44 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(6-fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 11995886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).