tert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate

C12H23NO3 — CID 157120920

IUPACtert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate
SMILESCN(CCCC(=O)OC(C)(C)C)C[C@@H]1CO1
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(14)6-5-7-13(4)8-10-9-15-10/h10H,5-9H2,1-4H3/t10-/m1/s1
InChIKeyIIXNYLKRMCFQHM-SNVBAGLBSA-N
MW229.32 g/mol
LogP1.44
Rot. Bonds6

About tert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate

tert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate (PubChem CID 157120920) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate
PubChem CID157120920
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate
SMILESCN(CCCC(=O)OC(C)(C)C)C[C@@H]1CO1
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(14)6-5-7-13(4)8-10-9-15-10/h10H,5-9H2,1-4H3/t10-/m1/s1
InChIKeyIIXNYLKRMCFQHM-SNVBAGLBSA-N
XLogP1.44
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.44
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 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate?
The IUPAC name of tert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate (CID 157120920) is tert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate.
What is the SMILES notation for tert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate?
The canonical SMILES for tert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate is CN(CCCC(=O)OC(C)(C)C)C[C@@H]1CO1.
What is the InChIKey of tert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate?
The InChIKey is IIXNYLKRMCFQHM-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,3)16-11(14)6-5-7-13(4)8-10-9-15-10/h10H,5-9H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate?
tert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate has a molecular weight of 229.32 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate is sourced from PubChem (CID 157120920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).