tert-butyl (2S)-3,3-dimethylaziridine-2-carboxylate

C9H17NO2 — CID 124671308

IUPACtert-butyl (2S)-3,3-dimethylaziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1NC1(C)C
InChIInChI=1S/C9H17NO2/c1-8(2,3)12-7(11)6-9(4,5)10-6/h6,10H,1-5H3/t6-/m1/s1
InChIKeyJGAPPPNNQWYENS-ZCFIWIBFSA-N
MW171.24 g/mol
LogP1.08
Rot. Bonds1

About tert-butyl (2S)-3,3-dimethylaziridine-2-carboxylate

tert-butyl (2S)-3,3-dimethylaziridine-2-carboxylate (PubChem CID 124671308) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is tert-butyl (2S)-3,3-dimethylaziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3,3-dimethylaziridine-2-carboxylate
PubChem CID124671308
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nametert-butyl (2S)-3,3-dimethylaziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1NC1(C)C
InChIInChI=1S/C9H17NO2/c1-8(2,3)12-7(11)6-9(4,5)10-6/h6,10H,1-5H3/t6-/m1/s1
InChIKeyJGAPPPNNQWYENS-ZCFIWIBFSA-N
XLogP1.08
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.08
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 tert-butyl (2S)-3,3-dimethylaziridine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-3,3-dimethylaziridine-2-carboxylate (CID 124671308) is tert-butyl (2S)-3,3-dimethylaziridine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3,3-dimethylaziridine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-3,3-dimethylaziridine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1NC1(C)C.
What is the InChIKey of tert-butyl (2S)-3,3-dimethylaziridine-2-carboxylate?
The InChIKey is JGAPPPNNQWYENS-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(2,3)12-7(11)6-9(4,5)10-6/h6,10H,1-5H3/t6-/m1/s1.
What are the key properties of tert-butyl (2S)-3,3-dimethylaziridine-2-carboxylate?
tert-butyl (2S)-3,3-dimethylaziridine-2-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3,3-dimethylaziridine-2-carboxylate is sourced from PubChem (CID 124671308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).