3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate

C12H23NO4 — CID 59031861

IUPAC3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate
SMILESCOC(=O)CCNCCCOC(=O)C(C)(C)C
InChIInChI=1S/C12H23NO4/c1-12(2,3)11(15)17-9-5-7-13-8-6-10(14)16-4/h13H,5-9H2,1-4H3
InChIKeySQINTOWKLQDTHC-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.12
Rot. Bonds7

About 3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate

3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate (PubChem CID 59031861) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate
PubChem CID59031861
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate
SMILESCOC(=O)CCNCCCOC(=O)C(C)(C)C
InChIInChI=1S/C12H23NO4/c1-12(2,3)11(15)17-9-5-7-13-8-6-10(14)16-4/h13H,5-9H2,1-4H3
InChIKeySQINTOWKLQDTHC-UHFFFAOYSA-N
XLogP1.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 60926530
4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
CID 90092628
2-(butylamino)ethyl 2,2-dimethylpropanoate
CID 82532408
methyl 3-[3-[3-(methylamino)propylamino]propylamino]propanoate
CID 58052069
methyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate
CID 79360276
CID 21360332
CID 21360332
methyl 3-(3-methylsulfonylpropylamino)propanoate
CID 61019742
methyl 4-(2,2-dimethylpropylamino)butanoate
CID 61168407
propyl 3-[3-[(3-oxo-3-propoxypropyl)amino]propylamino]propanoate
CID 58040601
methyl 3-[3-(diethylamino)propylamino]propanoate
CID 43242751
heptadecyl 2,2-dimethylpropanoate
CID 568514
bis(2,2-dimethylpropanoyloxymethyl) undecanedioate
CID 91593861

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate (CID 59031861) is 3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate is COC(=O)CCNCCCOC(=O)C(C)(C)C.
What is the InChIKey of 3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate?
The InChIKey is SQINTOWKLQDTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-12(2,3)11(15)17-9-5-7-13-8-6-10(14)16-4/h13H,5-9H2,1-4H3.
What are the key properties of 3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate?
3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate has a molecular weight of 245.32 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-3-oxopropyl)amino]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59031861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).