[2-(1-adamantylamino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C23H33NO4 — CID 3663624

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H33NO4/c25-19(24-22-7-14-1-15(8-22)3-16(2-14)9-22)12-28-20(26)21-5-17-4-18(6-21)11-23(27,10-17)13-21/h14-18,27H,1-13H2,(H,24,25)
InChIKeyXCDQNQOMMMNKBJ-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.95
Rot. Bonds4

About [2-(1-adamantylamino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-(1-adamantylamino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 3663624) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID3663624
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H33NO4/c25-19(24-22-7-14-1-15(8-22)3-16(2-14)9-22)12-28-20(26)21-5-17-4-18(6-21)11-23(27,10-17)13-21/h14-18,27H,1-13H2,(H,24,25)
InChIKeyXCDQNQOMMMNKBJ-UHFFFAOYSA-N
XLogP2.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 3663624) is [2-(1-adamantylamino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is XCDQNQOMMMNKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4/c25-19(24-22-7-14-1-15(8-22)3-16(2-14)9-22)12-28-20(26)21-5-17-4-18(6-21)11-23(27,10-17)13-21/h14-18,27H,1-13H2,(H,24,25).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-(1-adamantylamino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 3663624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).