4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

C20H30F2N2O3 — CID 25210615

IUPAC4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCCC(F)(F)C1
InChIInChI=1S/C20H30F2N2O3/c1-18(2,24-5-3-4-20(21,22)11-24)16(25)23-15-13-6-12-7-14(15)10-19(8-12,9-13)17(26)27/h12-15H,3-11H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyZBDAZWQMWJFHRD-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.89
Rot. Bonds4

About 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 25210615) has the molecular formula C20H30F2N2O3 and a molecular weight of 384.47 g/mol. Its IUPAC name is 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
PubChem CID25210615
Molecular FormulaC20H30F2N2O3
Molecular Weight384.47 g/mol
Exact Mass384.22
IUPAC Name4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCCC(F)(F)C1
InChIInChI=1S/C20H30F2N2O3/c1-18(2,24-5-3-4-20(21,22)11-24)16(25)23-15-13-6-12-7-14(15)10-19(8-12,9-13)17(26)27/h12-15H,3-11H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyZBDAZWQMWJFHRD-UHFFFAOYSA-N
XLogP2.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (CID 25210615) is 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCCC(F)(F)C1.
What is the InChIKey of 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is ZBDAZWQMWJFHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N2O3/c1-18(2,24-5-3-4-20(21,22)11-24)16(25)23-15-13-6-12-7-14(15)10-19(8-12,9-13)17(26)27/h12-15H,3-11H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 384.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 25210615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).