carbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate

C13H23NO4 — CID 161181448

IUPACcarbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate
SMILESCCCC/N=C(/C(=O)OC(C)C)C(C)C.O=C=O
InChIInChI=1S/C12H23NO2.CO2/c1-6-7-8-13-11(9(2)3)12(14)15-10(4)5;2-1-3/h9-10H,6-8H2,1-5H3;/b13-11+;
InChIKeyUSMZVTGEDKUXND-BNSHTTSQSA-N
MW257.33 g/mol
LogP2.25
Rot. Bonds6

About carbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate

carbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate (PubChem CID 161181448) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is carbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate.

Molecular Properties

Compound Namecarbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate
PubChem CID161181448
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namecarbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate
SMILESCCCC/N=C(/C(=O)OC(C)C)C(C)C.O=C=O
InChIInChI=1S/C12H23NO2.CO2/c1-6-7-8-13-11(9(2)3)12(14)15-10(4)5;2-1-3/h9-10H,6-8H2,1-5H3;/b13-11+;
InChIKeyUSMZVTGEDKUXND-BNSHTTSQSA-N
XLogP2.25
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Carbon dioxide;propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate
CID 162253402
Propan-2-yl 3-methyl-2-(2,2,2-trifluoroethylimino)butanoate
CID 162253403
Ethyl 2-methyl-3-methyliminobutanoate
CID 12399141
Ethyl 3-butyliminobutanoate
CID 19796780
Propyl 3-butyliminobutanoate
CID 19796782
Butyl 3-butyliminobutanoate
CID 19796792
Propan-2-yl 3-butyliminobutanoate
CID 54151810
Ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate
CID 54328700
Ethyl 3-(2-methylpropylimino)butanoate
CID 54534452
2,2-Dimethylpropyl 3-methyl-2-methyliminobutanoate
CID 57056842
Propan-2-yl 3-methyl-2-methyliminobutanoate
CID 123174575
Ethyl 3-methyl-2-methyliminobutanoate
CID 123176701

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate?
The IUPAC name of carbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate (CID 161181448) is carbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate.
What is the SMILES notation for carbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate?
The canonical SMILES for carbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate is CCCC/N=C(/C(=O)OC(C)C)C(C)C.O=C=O.
What is the InChIKey of carbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate?
The InChIKey is USMZVTGEDKUXND-BNSHTTSQSA-N. The full InChI is InChI=1S/C12H23NO2.CO2/c1-6-7-8-13-11(9(2)3)12(14)15-10(4)5;2-1-3/h9-10H,6-8H2,1-5H3;/b13-11+;.
What are the key properties of carbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate?
carbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate has a molecular weight of 257.33 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate is sourced from PubChem (CID 161181448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).