chloromethyl 4-(diethylamino)-4-oxobutanoate

C9H16ClNO3 — CID 19735934

IUPACchloromethyl 4-(diethylamino)-4-oxobutanoate
SMILESCCN(CC)C(=O)CCC(=O)OCCl
InChIInChI=1S/C9H16ClNO3/c1-3-11(4-2)8(12)5-6-9(13)14-7-10/h3-7H2,1-2H3
InChIKeyIXBDTGGFRAKVNX-UHFFFAOYSA-N
MW221.68 g/mol
LogP1.37
Rot. Bonds6

About chloromethyl 4-(diethylamino)-4-oxobutanoate

chloromethyl 4-(diethylamino)-4-oxobutanoate (PubChem CID 19735934) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is chloromethyl 4-(diethylamino)-4-oxobutanoate.

Molecular Properties

Compound Namechloromethyl 4-(diethylamino)-4-oxobutanoate
PubChem CID19735934
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Namechloromethyl 4-(diethylamino)-4-oxobutanoate
SMILESCCN(CC)C(=O)CCC(=O)OCCl
InChIInChI=1S/C9H16ClNO3/c1-3-11(4-2)8(12)5-6-9(13)14-7-10/h3-7H2,1-2H3
InChIKeyIXBDTGGFRAKVNX-UHFFFAOYSA-N
XLogP1.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 51.37
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-(dimethylamino)-4-oxobutanoate
CID 19735984
chloromethyl butanoate
CID 2725008
ethyl 4-[ethyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate
CID 54979582
chloromethyl hexadecanoate
CID 13014287
propyl 6-(diethylamino)-6-oxohexanoate
CID 123558597
2-[[4-(diethylamino)-4-oxobutanoyl]-(2-methoxyethyl)amino]ethyl 4-oxopentanoate
CID 118689097
methyl 5-(diethylamino)-5-oxopentanoate
CID 12618393
acetonitrile;chloromethyl butanoate
CID 175291971
ethyl 2-[ethyl(hexanoyl)amino]acetate
CID 61022826
N',N'-diethyl-N-methylbutanediamide
CID 177056307
ethyl 2-[ethyl(5-hydroxypentanoyl)amino]acetate
CID 107860351
diethyl hexanedioate
CID 160747628

Frequently Asked Questions

What is the IUPAC name of chloromethyl 4-(diethylamino)-4-oxobutanoate?
The IUPAC name of chloromethyl 4-(diethylamino)-4-oxobutanoate (CID 19735934) is chloromethyl 4-(diethylamino)-4-oxobutanoate.
What is the SMILES notation for chloromethyl 4-(diethylamino)-4-oxobutanoate?
The canonical SMILES for chloromethyl 4-(diethylamino)-4-oxobutanoate is CCN(CC)C(=O)CCC(=O)OCCl.
What is the InChIKey of chloromethyl 4-(diethylamino)-4-oxobutanoate?
The InChIKey is IXBDTGGFRAKVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-3-11(4-2)8(12)5-6-9(13)14-7-10/h3-7H2,1-2H3.
What are the key properties of chloromethyl 4-(diethylamino)-4-oxobutanoate?
chloromethyl 4-(diethylamino)-4-oxobutanoate has a molecular weight of 221.68 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 4-(diethylamino)-4-oxobutanoate is sourced from PubChem (CID 19735934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).