propyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

C11H19NO4 — CID 123915598

IUPACpropyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCCCOC(=O)C(C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-6-7-15-9(13)8(2)12-10(14)16-11(3,4)5/h6-7H2,1-5H3
InChIKeyAWVBRNYMFNSQNE-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.34
Rot. Bonds3

About propyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

propyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (PubChem CID 123915598) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is propyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.

Molecular Properties

Compound Namepropyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
PubChem CID123915598
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namepropyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCCCOC(=O)C(C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-6-7-15-9(13)8(2)12-10(14)16-11(3,4)5/h6-7H2,1-5H3
InChIKeyAWVBRNYMFNSQNE-UHFFFAOYSA-N
XLogP2.34
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-((tert-butoxycarbonyl)imino)-3,3,3-trifluoropropanoate
CID 5706451
2-Iminopropan-1,3-dioic acid, N-bOC-, diethyl ester
CID 612465
2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester
CID 2758811
Ethyl 2-[(tert-butoxycarbonyl)imino]-3,3,3-trifluoropropanoate
CID 6387544
ethyl (2Z)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 133620463
Tert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate
CID 54402241
Ethyl 2-ethoxycarbonyliminopropanoate
CID 56989318
Methyl 2-butoxycarbonyliminopropanoate
CID 56993207
Ethyl 2-tert-butyliminopropanoate
CID 57049587
Ethyl 2-methoxycarbonyliminopropanoate
CID 57060473
Methyl 2-ethoxycarbonyliminopropanoate
CID 57155556
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 57320849

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The IUPAC name of propyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (CID 123915598) is propyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.
What is the SMILES notation for propyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The canonical SMILES for propyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is CCCOC(=O)C(C)=NC(=O)OC(C)(C)C.
What is the InChIKey of propyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The InChIKey is AWVBRNYMFNSQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-6-7-15-9(13)8(2)12-10(14)16-11(3,4)5/h6-7H2,1-5H3.
What are the key properties of propyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
propyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate has a molecular weight of 229.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is sourced from PubChem (CID 123915598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).