[[2-(1-adamantyl)acetyl]amino] morpholine-4-carboxylate

C17H26N2O4 — CID 72712352

IUPAC[[2-(1-adamantyl)acetyl]amino] morpholine-4-carboxylate
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NOC(=O)N1CCOCC1
InChIInChI=1S/C17H26N2O4/c20-15(18-23-16(21)19-1-3-22-4-2-19)11-17-8-12-5-13(9-17)7-14(6-12)10-17/h12-14H,1-11H2,(H,18,20)
InChIKeyWQRWZLUHTCYHEM-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.09
Rot. Bonds2

About [[2-(1-adamantyl)acetyl]amino] morpholine-4-carboxylate

[[2-(1-adamantyl)acetyl]amino] morpholine-4-carboxylate (PubChem CID 72712352) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is [[2-(1-adamantyl)acetyl]amino] morpholine-4-carboxylate.

Molecular Properties

Compound Name[[2-(1-adamantyl)acetyl]amino] morpholine-4-carboxylate
PubChem CID72712352
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name[[2-(1-adamantyl)acetyl]amino] morpholine-4-carboxylate
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NOC(=O)N1CCOCC1
InChIInChI=1S/C17H26N2O4/c20-15(18-23-16(21)19-1-3-22-4-2-19)11-17-8-12-5-13(9-17)7-14(6-12)10-17/h12-14H,1-11H2,(H,18,20)
InChIKeyWQRWZLUHTCYHEM-UHFFFAOYSA-N
XLogP2.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-(1-adamantyl)acetyl]amino] morpholine-4-carboxylate?
The IUPAC name of [[2-(1-adamantyl)acetyl]amino] morpholine-4-carboxylate (CID 72712352) is [[2-(1-adamantyl)acetyl]amino] morpholine-4-carboxylate.
What is the SMILES notation for [[2-(1-adamantyl)acetyl]amino] morpholine-4-carboxylate?
The canonical SMILES for [[2-(1-adamantyl)acetyl]amino] morpholine-4-carboxylate is O=C(CC12CC3CC(CC(C3)C1)C2)NOC(=O)N1CCOCC1.
What is the InChIKey of [[2-(1-adamantyl)acetyl]amino] morpholine-4-carboxylate?
The InChIKey is WQRWZLUHTCYHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c20-15(18-23-16(21)19-1-3-22-4-2-19)11-17-8-12-5-13(9-17)7-14(6-12)10-17/h12-14H,1-11H2,(H,18,20).
What are the key properties of [[2-(1-adamantyl)acetyl]amino] morpholine-4-carboxylate?
[[2-(1-adamantyl)acetyl]amino] morpholine-4-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(1-adamantyl)acetyl]amino] morpholine-4-carboxylate is sourced from PubChem (CID 72712352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).