ethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate

C11H17NO5 — CID 143153709

IUPACethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate
SMILESC=C[C@](C(C)=O)(C(=O)OCC)[C@@H](C)C[N+](=O)[O-]
InChIInChI=1S/C11H17NO5/c1-5-11(9(4)13,10(14)17-6-2)8(3)7-12(15)16/h5,8H,1,6-7H2,2-4H3/t8-,11-/m0/s1
InChIKeyIVPDOMHWIFPQFE-KWQFWETISA-N
MW243.26 g/mol
LogP1.22
Rot. Bonds7

About ethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate

ethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate (PubChem CID 143153709) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is ethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate
PubChem CID143153709
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Nameethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate
SMILESC=C[C@](C(C)=O)(C(=O)OCC)[C@@H](C)C[N+](=O)[O-]
InChIInChI=1S/C11H17NO5/c1-5-11(9(4)13,10(14)17-6-2)8(3)7-12(15)16/h5,8H,1,6-7H2,2-4H3/t8-,11-/m0/s1
InChIKeyIVPDOMHWIFPQFE-KWQFWETISA-N
XLogP1.22
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate?
The IUPAC name of ethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate (CID 143153709) is ethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate.
What is the SMILES notation for ethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate?
The canonical SMILES for ethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate is C=C[C@](C(C)=O)(C(=O)OCC)[C@@H](C)C[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate?
The InChIKey is IVPDOMHWIFPQFE-KWQFWETISA-N. The full InChI is InChI=1S/C11H17NO5/c1-5-11(9(4)13,10(14)17-6-2)8(3)7-12(15)16/h5,8H,1,6-7H2,2-4H3/t8-,11-/m0/s1.
What are the key properties of ethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate?
ethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate has a molecular weight of 243.26 g/mol, XLogP of 1.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate is sourced from PubChem (CID 143153709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).