ethyl (2R,3R)-3-cyclohexylaziridine-2-carboxylate

C11H19NO2 — CID 102348644

IUPACethyl (2R,3R)-3-cyclohexylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1N[C@@H]1C1CCCCC1
InChIInChI=1S/C11H19NO2/c1-2-14-11(13)10-9(12-10)8-6-4-3-5-7-8/h8-10,12H,2-7H2,1H3/t9-,10-/m1/s1
InChIKeyXGVJEZXAJPXAJQ-NXEZZACHSA-N
MW197.28 g/mol
LogP1.47
Rot. Bonds3

About ethyl (2R,3R)-3-cyclohexylaziridine-2-carboxylate

ethyl (2R,3R)-3-cyclohexylaziridine-2-carboxylate (PubChem CID 102348644) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethyl (2R,3R)-3-cyclohexylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-cyclohexylaziridine-2-carboxylate
PubChem CID102348644
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethyl (2R,3R)-3-cyclohexylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1N[C@@H]1C1CCCCC1
InChIInChI=1S/C11H19NO2/c1-2-14-11(13)10-9(12-10)8-6-4-3-5-7-8/h8-10,12H,2-7H2,1H3/t9-,10-/m1/s1
InChIKeyXGVJEZXAJPXAJQ-NXEZZACHSA-N
XLogP1.47
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.47
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 ethyl (2R,3R)-3-cyclohexylaziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-cyclohexylaziridine-2-carboxylate (CID 102348644) is ethyl (2R,3R)-3-cyclohexylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-cyclohexylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-cyclohexylaziridine-2-carboxylate is CCOC(=O)[C@@H]1N[C@@H]1C1CCCCC1.
What is the InChIKey of ethyl (2R,3R)-3-cyclohexylaziridine-2-carboxylate?
The InChIKey is XGVJEZXAJPXAJQ-NXEZZACHSA-N. The full InChI is InChI=1S/C11H19NO2/c1-2-14-11(13)10-9(12-10)8-6-4-3-5-7-8/h8-10,12H,2-7H2,1H3/t9-,10-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-cyclohexylaziridine-2-carboxylate?
ethyl (2R,3R)-3-cyclohexylaziridine-2-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-cyclohexylaziridine-2-carboxylate is sourced from PubChem (CID 102348644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).