tert-butyl aziridine-2-carboxylate

C7H13NO2 — CID 11480507

IUPACtert-butyl aziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CN1
InChIInChI=1S/C7H13NO2/c1-7(2,3)10-6(9)5-4-8-5/h5,8H,4H2,1-3H3
InChIKeyMPJDBUSCAUGUHB-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.30
Rot. Bonds1

About tert-butyl aziridine-2-carboxylate

tert-butyl aziridine-2-carboxylate (PubChem CID 11480507) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is tert-butyl aziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl aziridine-2-carboxylate
PubChem CID11480507
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Nametert-butyl aziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CN1
InChIInChI=1S/C7H13NO2/c1-7(2,3)10-6(9)5-4-8-5/h5,8H,4H2,1-3H3
InChIKeyMPJDBUSCAUGUHB-UHFFFAOYSA-N
XLogP0.30
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.30
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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Related Compounds

Methyl Aziridine-2-carboxylate (stabilized with HQ)
CID 534940
Methyl (2S)-aziridine-2-carboxylate
CID 10329257
Methyl (R)-aziridine-2-carboxylate
CID 10866269
Tert-butyl 2-(methylamino)propanoate
CID 18404472
tert-butyl (2S)-2-(methylamino)propanoate
CID 11298516
Propan-2-yl Aziridine-2-carboxylate
CID 11344033
Ethyl aziridine-2-carboxylate
CID 12248932
tert-butyl (2S,3R)-3-methylaziridine-2-carboxylate
CID 16127564
tert-butyl (2S)-3,3-dimethylaziridine-2-carboxylate
CID 124671308
Propan-2-yl 3-methylaziridine-2-carboxylate
CID 12647798
ethyl (2R)-aziridine-2-carboxylate
CID 21769222
(r)-Tert-butyl 2-(methylamino)propanoate
CID 45082317

Frequently Asked Questions

What is the IUPAC name of tert-butyl aziridine-2-carboxylate?
The IUPAC name of tert-butyl aziridine-2-carboxylate (CID 11480507) is tert-butyl aziridine-2-carboxylate.
What is the SMILES notation for tert-butyl aziridine-2-carboxylate?
The canonical SMILES for tert-butyl aziridine-2-carboxylate is CC(C)(C)OC(=O)C1CN1.
What is the InChIKey of tert-butyl aziridine-2-carboxylate?
The InChIKey is MPJDBUSCAUGUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-7(2,3)10-6(9)5-4-8-5/h5,8H,4H2,1-3H3.
What are the key properties of tert-butyl aziridine-2-carboxylate?
tert-butyl aziridine-2-carboxylate has a molecular weight of 143.19 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl aziridine-2-carboxylate is sourced from PubChem (CID 11480507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).