1-tert-butyl-3-(1-methylcyclopentyl)aziridin-2-one

C12H21NO — CID 536424

IUPAC1-tert-butyl-3-(1-methylcyclopentyl)aziridin-2-one
SMILESCC1(C2C(=O)N2C(C)(C)C)CCCC1
InChIInChI=1S/C12H21NO/c1-11(2,3)13-9(10(13)14)12(4)7-5-6-8-12/h9H,5-8H2,1-4H3
InChIKeySBDNIFAJEHKNGS-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.58
Rot. Bonds1

About 1-tert-butyl-3-(1-methylcyclopentyl)aziridin-2-one

1-tert-butyl-3-(1-methylcyclopentyl)aziridin-2-one (PubChem CID 536424) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-tert-butyl-3-(1-methylcyclopentyl)aziridin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-(1-methylcyclopentyl)aziridin-2-one
PubChem CID536424
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-tert-butyl-3-(1-methylcyclopentyl)aziridin-2-one
SMILESCC1(C2C(=O)N2C(C)(C)C)CCCC1
InChIInChI=1S/C12H21NO/c1-11(2,3)13-9(10(13)14)12(4)7-5-6-8-12/h9H,5-8H2,1-4H3
InChIKeySBDNIFAJEHKNGS-UHFFFAOYSA-N
XLogP2.58
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-tert-butyl-3-(1-methylcyclopentyl)aziridin-2-one?
The IUPAC name of 1-tert-butyl-3-(1-methylcyclopentyl)aziridin-2-one (CID 536424) is 1-tert-butyl-3-(1-methylcyclopentyl)aziridin-2-one.
What is the SMILES notation for 1-tert-butyl-3-(1-methylcyclopentyl)aziridin-2-one?
The canonical SMILES for 1-tert-butyl-3-(1-methylcyclopentyl)aziridin-2-one is CC1(C2C(=O)N2C(C)(C)C)CCCC1.
What is the InChIKey of 1-tert-butyl-3-(1-methylcyclopentyl)aziridin-2-one?
The InChIKey is SBDNIFAJEHKNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-11(2,3)13-9(10(13)14)12(4)7-5-6-8-12/h9H,5-8H2,1-4H3.
What are the key properties of 1-tert-butyl-3-(1-methylcyclopentyl)aziridin-2-one?
1-tert-butyl-3-(1-methylcyclopentyl)aziridin-2-one has a molecular weight of 195.31 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1-methylcyclopentyl)aziridin-2-one is sourced from PubChem (CID 536424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).