ethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate

C10H13NO5 — CID 59127515

IUPACethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N[C@@H]1CCOC1=O
InChIInChI=1S/C10H13NO5/c1-2-15-9(13)4-3-8(12)11-7-5-6-16-10(7)14/h3-4,7H,2,5-6H2,1H3,(H,11,12)/b4-3+/t7-/m1/s1
InChIKeyNNFNOXQCIIXHMQ-KGGZQZJCSA-N
MW227.22 g/mol
LogP-0.46
Rot. Bonds4

About ethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate

ethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate (PubChem CID 59127515) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate
PubChem CID59127515
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Nameethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N[C@@H]1CCOC1=O
InChIInChI=1S/C10H13NO5/c1-2-15-9(13)4-3-8(12)11-7-5-6-16-10(7)14/h3-4,7H,2,5-6H2,1H3,(H,11,12)/b4-3+/t7-/m1/s1
InChIKeyNNFNOXQCIIXHMQ-KGGZQZJCSA-N
XLogP-0.46
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate (CID 59127515) is ethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate is CCOC(=O)/C=C/C(=O)N[C@@H]1CCOC1=O.
What is the InChIKey of ethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate?
The InChIKey is NNFNOXQCIIXHMQ-KGGZQZJCSA-N. The full InChI is InChI=1S/C10H13NO5/c1-2-15-9(13)4-3-8(12)11-7-5-6-16-10(7)14/h3-4,7H,2,5-6H2,1H3,(H,11,12)/b4-3+/t7-/m1/s1.
What are the key properties of ethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate?
ethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate has a molecular weight of 227.22 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate is sourced from PubChem (CID 59127515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).