4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid

C23H30N2O3 — CID 57475024

IUPAC4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C23H30N2O3/c26-21(27)18-1-3-20(4-2-18)25-7-5-19(6-8-25)24-22(28)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-4,15-17,19H,5-14H2,(H,24,28)(H,26,27)
InChIKeyWZWBVKBBUUBXLZ-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.69
Rot. Bonds4

About 4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid

4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid (PubChem CID 57475024) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid
PubChem CID57475024
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C23H30N2O3/c26-21(27)18-1-3-20(4-2-18)25-7-5-19(6-8-25)24-22(28)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-4,15-17,19H,5-14H2,(H,24,28)(H,26,27)
InChIKeyWZWBVKBBUUBXLZ-UHFFFAOYSA-N
XLogP3.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid (CID 57475024) is 4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of 4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid?
The InChIKey is WZWBVKBBUUBXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c26-21(27)18-1-3-20(4-2-18)25-7-5-19(6-8-25)24-22(28)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-4,15-17,19H,5-14H2,(H,24,28)(H,26,27).
What are the key properties of 4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid?
4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid has a molecular weight of 382.50 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 57475024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).