dimethyl 2-[(E)-3-[[(1R,2S)-2-methylcyclopropyl]amino]prop-2-enylidene]propanedioate

C12H17NO4 — CID 164554721

IUPACdimethyl 2-[(E)-3-[[(1R,2S)-2-methylcyclopropyl]amino]prop-2-enylidene]propanedioate
SMILESCOC(=O)C(=C/C=C/N[C@@H]1C[C@@H]1C)C(=O)OC
InChIInChI=1S/C12H17NO4/c1-8-7-10(8)13-6-4-5-9(11(14)16-2)12(15)17-3/h4-6,8,10,13H,7H2,1-3H3/b6-4+/t8-,10+/m0/s1
InChIKeyMPOWWPXXPDMORL-WUQHTFKHSA-N
MW239.27 g/mol
LogP0.77
Rot. Bonds5

About dimethyl 2-[(E)-3-[[(1R,2S)-2-methylcyclopropyl]amino]prop-2-enylidene]propanedioate

dimethyl 2-[(E)-3-[[(1R,2S)-2-methylcyclopropyl]amino]prop-2-enylidene]propanedioate (PubChem CID 164554721) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-[[(1R,2S)-2-methylcyclopropyl]amino]prop-2-enylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-[[(1R,2S)-2-methylcyclopropyl]amino]prop-2-enylidene]propanedioate
PubChem CID164554721
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namedimethyl 2-[(E)-3-[[(1R,2S)-2-methylcyclopropyl]amino]prop-2-enylidene]propanedioate
SMILESCOC(=O)C(=C/C=C/N[C@@H]1C[C@@H]1C)C(=O)OC
InChIInChI=1S/C12H17NO4/c1-8-7-10(8)13-6-4-5-9(11(14)16-2)12(15)17-3/h4-6,8,10,13H,7H2,1-3H3/b6-4+/t8-,10+/m0/s1
InChIKeyMPOWWPXXPDMORL-WUQHTFKHSA-N
XLogP0.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-[[(1R,2S)-2-methylcyclopropyl]amino]prop-2-enylidene]propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-[[(1R,2S)-2-methylcyclopropyl]amino]prop-2-enylidene]propanedioate (CID 164554721) is dimethyl 2-[(E)-3-[[(1R,2S)-2-methylcyclopropyl]amino]prop-2-enylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-[[(1R,2S)-2-methylcyclopropyl]amino]prop-2-enylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-[[(1R,2S)-2-methylcyclopropyl]amino]prop-2-enylidene]propanedioate is COC(=O)C(=C/C=C/N[C@@H]1C[C@@H]1C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-[[(1R,2S)-2-methylcyclopropyl]amino]prop-2-enylidene]propanedioate?
The InChIKey is MPOWWPXXPDMORL-WUQHTFKHSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8-7-10(8)13-6-4-5-9(11(14)16-2)12(15)17-3/h4-6,8,10,13H,7H2,1-3H3/b6-4+/t8-,10+/m0/s1.
What are the key properties of dimethyl 2-[(E)-3-[[(1R,2S)-2-methylcyclopropyl]amino]prop-2-enylidene]propanedioate?
dimethyl 2-[(E)-3-[[(1R,2S)-2-methylcyclopropyl]amino]prop-2-enylidene]propanedioate has a molecular weight of 239.27 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-[[(1R,2S)-2-methylcyclopropyl]amino]prop-2-enylidene]propanedioate is sourced from PubChem (CID 164554721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).