chloromethyl 4-(dimethylamino)-4-oxobutanoate

C7H12ClNO3 — CID 19735984

IUPACchloromethyl 4-(dimethylamino)-4-oxobutanoate
SMILESCN(C)C(=O)CCC(=O)OCCl
InChIInChI=1S/C7H12ClNO3/c1-9(2)6(10)3-4-7(11)12-5-8/h3-5H2,1-2H3
InChIKeyCHHRXILMDYFSNF-UHFFFAOYSA-N
MW193.63 g/mol
LogP0.59
Rot. Bonds4

About chloromethyl 4-(dimethylamino)-4-oxobutanoate

chloromethyl 4-(dimethylamino)-4-oxobutanoate (PubChem CID 19735984) has the molecular formula C7H12ClNO3 and a molecular weight of 193.63 g/mol. Its IUPAC name is chloromethyl 4-(dimethylamino)-4-oxobutanoate.

Molecular Properties

Compound Namechloromethyl 4-(dimethylamino)-4-oxobutanoate
PubChem CID19735984
Molecular FormulaC7H12ClNO3
Molecular Weight193.63 g/mol
Exact Mass193.05
IUPAC Namechloromethyl 4-(dimethylamino)-4-oxobutanoate
SMILESCN(C)C(=O)CCC(=O)OCCl
InChIInChI=1S/C7H12ClNO3/c1-9(2)6(10)3-4-7(11)12-5-8/h3-5H2,1-2H3
InChIKeyCHHRXILMDYFSNF-UHFFFAOYSA-N
XLogP0.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl 4-(diethylamino)-4-oxobutanoate
CID 19735934
chloromethyl butanoate
CID 2725008
tert-butyl 4-(dimethylamino)-4-oxobutanoate
CID 106706987
chloromethyl hexadecanoate
CID 13014287
[2-(dimethylamino)-2-oxoethyl] 3-aminopropanoate
CID 54051430
dichloromethane;4-(dimethylamino)-4-oxobutanoic acid;N-methylmethanamine
CID 172740638
acetonitrile;chloromethyl butanoate
CID 175291971
[4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium
CID 134897890
5-(chloromethoxy)-5-oxopentanoate
CID 71403842
methyl 5-(dimethylamino)-5-oxopentanoate
CID 11615262
3-[2-[2-[2-[3-(dimethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-N,N-dimethylpropanamide
CID 71364213
3-methoxy-N,N-dimethylpropanamide
CID 159478663

Frequently Asked Questions

What is the IUPAC name of chloromethyl 4-(dimethylamino)-4-oxobutanoate?
The IUPAC name of chloromethyl 4-(dimethylamino)-4-oxobutanoate (CID 19735984) is chloromethyl 4-(dimethylamino)-4-oxobutanoate.
What is the SMILES notation for chloromethyl 4-(dimethylamino)-4-oxobutanoate?
The canonical SMILES for chloromethyl 4-(dimethylamino)-4-oxobutanoate is CN(C)C(=O)CCC(=O)OCCl.
What is the InChIKey of chloromethyl 4-(dimethylamino)-4-oxobutanoate?
The InChIKey is CHHRXILMDYFSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO3/c1-9(2)6(10)3-4-7(11)12-5-8/h3-5H2,1-2H3.
What are the key properties of chloromethyl 4-(dimethylamino)-4-oxobutanoate?
chloromethyl 4-(dimethylamino)-4-oxobutanoate has a molecular weight of 193.63 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 4-(dimethylamino)-4-oxobutanoate is sourced from PubChem (CID 19735984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).