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

C18H26F2N2O3 — CID 11501306

IUPAC4-[[2-(3,3-difluoropiperidin-1-yl)acetyl]amino]adamantane-1-carboxylic acid
SMILESO=C(CN1CCCC(F)(F)C1)NC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C18H26F2N2O3/c19-18(20)2-1-3-22(10-18)9-14(23)21-15-12-4-11-5-13(15)8-17(6-11,7-12)16(24)25/h11-13,15H,1-10H2,(H,21,23)(H,24,25)
InChIKeyCKLVFIZZIGMHSO-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.11
Rot. Bonds4

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

4-[[2-(3,3-difluoropiperidin-1-yl)acetyl]amino]adamantane-1-carboxylic acid (PubChem CID 11501306) has the molecular formula C18H26F2N2O3 and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-[[2-(3,3-difluoropiperidin-1-yl)acetyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3,3-difluoropiperidin-1-yl)acetyl]amino]adamantane-1-carboxylic acid
PubChem CID11501306
Molecular FormulaC18H26F2N2O3
Molecular Weight356.41 g/mol
Exact Mass356.19
IUPAC Name4-[[2-(3,3-difluoropiperidin-1-yl)acetyl]amino]adamantane-1-carboxylic acid
SMILESO=C(CN1CCCC(F)(F)C1)NC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C18H26F2N2O3/c19-18(20)2-1-3-22(10-18)9-14(23)21-15-12-4-11-5-13(15)8-17(6-11,7-12)16(24)25/h11-13,15H,1-10H2,(H,21,23)(H,24,25)
InChIKeyCKLVFIZZIGMHSO-UHFFFAOYSA-N
XLogP2.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.11
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)acetyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-(3,3-difluoropiperidin-1-yl)acetyl]amino]adamantane-1-carboxylic acid (CID 11501306) is 4-[[2-(3,3-difluoropiperidin-1-yl)acetyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(3,3-difluoropiperidin-1-yl)acetyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(3,3-difluoropiperidin-1-yl)acetyl]amino]adamantane-1-carboxylic acid is O=C(CN1CCCC(F)(F)C1)NC1C2CC3CC1CC(C(=O)O)(C3)C2.
What is the InChIKey of 4-[[2-(3,3-difluoropiperidin-1-yl)acetyl]amino]adamantane-1-carboxylic acid?
The InChIKey is CKLVFIZZIGMHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O3/c19-18(20)2-1-3-22(10-18)9-14(23)21-15-12-4-11-5-13(15)8-17(6-11,7-12)16(24)25/h11-13,15H,1-10H2,(H,21,23)(H,24,25).
What are the key properties of 4-[[2-(3,3-difluoropiperidin-1-yl)acetyl]amino]adamantane-1-carboxylic acid?
4-[[2-(3,3-difluoropiperidin-1-yl)acetyl]amino]adamantane-1-carboxylic acid has a molecular weight of 356.41 g/mol, XLogP of 2.11, 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)acetyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 11501306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).