ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]acetate

C13H21NO4 — CID 86701055

IUPACethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]acetate
SMILESCCOC(=O)C=C1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-17-11(15)8-9-6-10(7-9)14-12(16)18-13(2,3)4/h8,10H,5-7H2,1-4H3,(H,14,16)/b9-8-
InChIKeyQGRFCRJJRNGRSQ-HJWRWDBZSA-N
MW255.31 g/mol
LogP2.16
Rot. Bonds3

About ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]acetate

ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]acetate (PubChem CID 86701055) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]acetate
PubChem CID86701055
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]acetate
SMILESCCOC(=O)C=C1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-17-11(15)8-9-6-10(7-9)14-12(16)18-13(2,3)4/h8,10H,5-7H2,1-4H3,(H,14,16)/b9-8-
InChIKeyQGRFCRJJRNGRSQ-HJWRWDBZSA-N
XLogP2.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]acetate?
The IUPAC name of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]acetate (CID 86701055) is ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]acetate.
What is the SMILES notation for ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]acetate?
The canonical SMILES for ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]acetate is CCOC(=O)C=C1CC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]acetate?
The InChIKey is QGRFCRJJRNGRSQ-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-17-11(15)8-9-6-10(7-9)14-12(16)18-13(2,3)4/h8,10H,5-7H2,1-4H3,(H,14,16)/b9-8-.
What are the key properties of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]acetate?
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]acetate has a molecular weight of 255.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]acetate is sourced from PubChem (CID 86701055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).