tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate

C10H17NO4 — CID 87094342

IUPACtert-butyl (2S)-2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate
SMILESCOC(=O)C[C@H]1CN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-10(2,3)15-9(13)11-6-7(11)5-8(12)14-4/h7H,5-6H2,1-4H3/t7-,11?/m0/s1
InChIKeyBLMLNNUGXDPSFM-RGENBBCFSA-N
MW215.25 g/mol
LogP1.17
Rot. Bonds2

About tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate

tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate (PubChem CID 87094342) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate
PubChem CID87094342
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nametert-butyl (2S)-2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate
SMILESCOC(=O)C[C@H]1CN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-10(2,3)15-9(13)11-6-7(11)5-8(12)14-4/h7H,5-6H2,1-4H3/t7-,11?/m0/s1
InChIKeyBLMLNNUGXDPSFM-RGENBBCFSA-N
XLogP1.17
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate (CID 87094342) is tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate is COC(=O)C[C@H]1CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate?
The InChIKey is BLMLNNUGXDPSFM-RGENBBCFSA-N. The full InChI is InChI=1S/C10H17NO4/c1-10(2,3)15-9(13)11-6-7(11)5-8(12)14-4/h7H,5-6H2,1-4H3/t7-,11?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate?
tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate has a molecular weight of 215.25 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate is sourced from PubChem (CID 87094342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).