4-[4-(1-adamantyl)piperidin-1-yl]-4-oxobutanoic acid

C19H29NO3 — CID 121440835

IUPAC4-[4-(1-adamantyl)piperidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H29NO3/c21-17(1-2-18(22)23)20-5-3-16(4-6-20)19-10-13-7-14(11-19)9-15(8-13)12-19/h13-16H,1-12H2,(H,22,23)
InChIKeyFMXGMRHFLVISTA-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.31
Rot. Bonds4

About 4-[4-(1-adamantyl)piperidin-1-yl]-4-oxobutanoic acid

4-[4-(1-adamantyl)piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 121440835) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-[4-(1-adamantyl)piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(1-adamantyl)piperidin-1-yl]-4-oxobutanoic acid
PubChem CID121440835
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name4-[4-(1-adamantyl)piperidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H29NO3/c21-17(1-2-18(22)23)20-5-3-16(4-6-20)19-10-13-7-14(11-19)9-15(8-13)12-19/h13-16H,1-12H2,(H,22,23)
InChIKeyFMXGMRHFLVISTA-UHFFFAOYSA-N
XLogP3.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-adamantyl)piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(1-adamantyl)piperidin-1-yl]-4-oxobutanoic acid (CID 121440835) is 4-[4-(1-adamantyl)piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(1-adamantyl)piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(1-adamantyl)piperidin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCC(C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 4-[4-(1-adamantyl)piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is FMXGMRHFLVISTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c21-17(1-2-18(22)23)20-5-3-16(4-6-20)19-10-13-7-14(11-19)9-15(8-13)12-19/h13-16H,1-12H2,(H,22,23).
What are the key properties of 4-[4-(1-adamantyl)piperidin-1-yl]-4-oxobutanoic acid?
4-[4-(1-adamantyl)piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 319.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-adamantyl)piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 121440835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).