(2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate

C17H27NO2 — CID 126663985

IUPAC(2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate
SMILESCC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C1CN1
InChIInChI=1S/C17H27NO2/c1-16(2,14-9-18-14)15(19)20-17(3)12-5-10-4-11(7-12)8-13(17)6-10/h10-14,18H,4-9H2,1-3H3
InChIKeySSTZVIHLDUYWAL-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.74
Rot. Bonds3

About (2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate

(2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate (PubChem CID 126663985) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate
PubChem CID126663985
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate
SMILESCC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C1CN1
InChIInChI=1S/C17H27NO2/c1-16(2,14-9-18-14)15(19)20-17(3)12-5-10-4-11(7-12)8-13(17)6-10/h10-14,18H,4-9H2,1-3H3
InChIKeySSTZVIHLDUYWAL-UHFFFAOYSA-N
XLogP2.74
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate?
The IUPAC name of (2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate (CID 126663985) is (2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate is CC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C1CN1.
What is the InChIKey of (2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate?
The InChIKey is SSTZVIHLDUYWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-16(2,14-9-18-14)15(19)20-17(3)12-5-10-4-11(7-12)8-13(17)6-10/h10-14,18H,4-9H2,1-3H3.
What are the key properties of (2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate?
(2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate has a molecular weight of 277.41 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate is sourced from PubChem (CID 126663985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).