carbon dioxide;propan-2-yl 3-methyl-2-methyliminobutanoate

C10H17NO4 — CID 162264058

IUPACcarbon dioxide;propan-2-yl 3-methyl-2-methyliminobutanoate
SMILESC/N=C(/C(=O)OC(C)C)C(C)C.O=C=O
InChIInChI=1S/C9H17NO2.CO2/c1-6(2)8(10-5)9(11)12-7(3)4;2-1-3/h6-7H,1-5H3;/b10-8+;
InChIKeyZZQPHRKDOYHNGU-VRTOBVRTSA-N
MW215.25 g/mol
LogP1.08
Rot. Bonds3

About carbon dioxide;propan-2-yl 3-methyl-2-methyliminobutanoate

carbon dioxide;propan-2-yl 3-methyl-2-methyliminobutanoate (PubChem CID 162264058) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is carbon dioxide;propan-2-yl 3-methyl-2-methyliminobutanoate.

Molecular Properties

Compound Namecarbon dioxide;propan-2-yl 3-methyl-2-methyliminobutanoate
PubChem CID162264058
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Namecarbon dioxide;propan-2-yl 3-methyl-2-methyliminobutanoate
SMILESC/N=C(/C(=O)OC(C)C)C(C)C.O=C=O
InChIInChI=1S/C9H17NO2.CO2/c1-6(2)8(10-5)9(11)12-7(3)4;2-1-3/h6-7H,1-5H3;/b10-8+;
InChIKeyZZQPHRKDOYHNGU-VRTOBVRTSA-N
XLogP1.08
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diisopropyl-iminoacetic acid
CID 90949713
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
Dipropan-2-yl 2-methyliminobutanedioate
CID 53859199
Propan-2-yl 3-butyliminobutanoate
CID 54151810
Ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate
CID 54328700
Propan-2-yl 3-methyliminobutanoate
CID 54501885
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 3-methyl-2-methyliminobutanoate?
The IUPAC name of carbon dioxide;propan-2-yl 3-methyl-2-methyliminobutanoate (CID 162264058) is carbon dioxide;propan-2-yl 3-methyl-2-methyliminobutanoate.
What is the SMILES notation for carbon dioxide;propan-2-yl 3-methyl-2-methyliminobutanoate?
The canonical SMILES for carbon dioxide;propan-2-yl 3-methyl-2-methyliminobutanoate is C/N=C(/C(=O)OC(C)C)C(C)C.O=C=O.
What is the InChIKey of carbon dioxide;propan-2-yl 3-methyl-2-methyliminobutanoate?
The InChIKey is ZZQPHRKDOYHNGU-VRTOBVRTSA-N. The full InChI is InChI=1S/C9H17NO2.CO2/c1-6(2)8(10-5)9(11)12-7(3)4;2-1-3/h6-7H,1-5H3;/b10-8+;.
What are the key properties of carbon dioxide;propan-2-yl 3-methyl-2-methyliminobutanoate?
carbon dioxide;propan-2-yl 3-methyl-2-methyliminobutanoate has a molecular weight of 215.25 g/mol, XLogP of 1.08, 3 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 3-methyl-2-methyliminobutanoate is sourced from PubChem (CID 162264058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).