ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxiran-2-yl)acetate

C11H19NO5 — CID 10467038

IUPACethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxiran-2-yl)acetate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CO1
InChIInChI=1S/C11H19NO5/c1-5-15-9(13)8(7-6-16-7)12-10(14)17-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,12,14)/t7?,8-/m0/s1
InChIKeyVUTZDRAQDYWAFV-MQWKRIRWSA-N
MW245.27 g/mol
LogP0.84
Rot. Bonds4

About ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxiran-2-yl)acetate

ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxiran-2-yl)acetate (PubChem CID 10467038) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxiran-2-yl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxiran-2-yl)acetate
PubChem CID10467038
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxiran-2-yl)acetate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CO1
InChIInChI=1S/C11H19NO5/c1-5-15-9(13)8(7-6-16-7)12-10(14)17-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,12,14)/t7?,8-/m0/s1
InChIKeyVUTZDRAQDYWAFV-MQWKRIRWSA-N
XLogP0.84
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxiran-2-yl)acetate?
The IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxiran-2-yl)acetate (CID 10467038) is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxiran-2-yl)acetate.
What is the SMILES notation for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxiran-2-yl)acetate?
The canonical SMILES for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxiran-2-yl)acetate is CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CO1.
What is the InChIKey of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxiran-2-yl)acetate?
The InChIKey is VUTZDRAQDYWAFV-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H19NO5/c1-5-15-9(13)8(7-6-16-7)12-10(14)17-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,12,14)/t7?,8-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxiran-2-yl)acetate?
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxiran-2-yl)acetate has a molecular weight of 245.27 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxiran-2-yl)acetate is sourced from PubChem (CID 10467038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).