tert-butyl (2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridine-1-carboxylate

C13H23NO4 — CID 87094320

IUPACtert-butyl (2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-12(2,3)17-10(15)7-9-8-14(9)11(16)18-13(4,5)6/h9H,7-8H2,1-6H3/t9-,14?/m0/s1
InChIKeyNLAXREDNOGVYBM-CUVJYRNJSA-N
MW257.33 g/mol
LogP2.34
Rot. Bonds2

About tert-butyl (2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridine-1-carboxylate

tert-butyl (2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridine-1-carboxylate (PubChem CID 87094320) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridine-1-carboxylate
PubChem CID87094320
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl (2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-12(2,3)17-10(15)7-9-8-14(9)11(16)18-13(4,5)6/h9H,7-8H2,1-6H3/t9-,14?/m0/s1
InChIKeyNLAXREDNOGVYBM-CUVJYRNJSA-N
XLogP2.34
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.34
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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridine-1-carboxylate (CID 87094320) is tert-butyl (2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridine-1-carboxylate is CC(C)(C)OC(=O)C[C@H]1CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridine-1-carboxylate?
The InChIKey is NLAXREDNOGVYBM-CUVJYRNJSA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2,3)17-10(15)7-9-8-14(9)11(16)18-13(4,5)6/h9H,7-8H2,1-6H3/t9-,14?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridine-1-carboxylate?
tert-butyl (2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.34, 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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridine-1-carboxylate is sourced from PubChem (CID 87094320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).