ethyl 4-(2-chloropropanoylamino)butanoate

C9H16ClNO3 — CID 64576746

IUPACethyl 4-(2-chloropropanoylamino)butanoate
SMILESCCOC(=O)CCCNC(=O)C(C)Cl
InChIInChI=1S/C9H16ClNO3/c1-3-14-8(12)5-4-6-11-9(13)7(2)10/h7H,3-6H2,1-2H3,(H,11,13)
InChIKeyACCYAWLCFGSNDF-UHFFFAOYSA-N
MW221.68 g/mol
LogP1.07
Rot. Bonds6

About ethyl 4-(2-chloropropanoylamino)butanoate

ethyl 4-(2-chloropropanoylamino)butanoate (PubChem CID 64576746) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is ethyl 4-(2-chloropropanoylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-chloropropanoylamino)butanoate
PubChem CID64576746
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Nameethyl 4-(2-chloropropanoylamino)butanoate
SMILESCCOC(=O)CCCNC(=O)C(C)Cl
InChIInChI=1S/C9H16ClNO3/c1-3-14-8(12)5-4-6-11-9(13)7(2)10/h7H,3-6H2,1-2H3,(H,11,13)
InChIKeyACCYAWLCFGSNDF-UHFFFAOYSA-N
XLogP1.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
ethyl 4-[2-(aminomethyl)butanoylamino]butanoate
CID 65228483
ethyl 4-(2-aminopentanoylamino)butanoate;hydrochloride
CID 119290933
ethyl 4-(butylcarbamoylamino)butanoate
CID 60677353
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
ethyl 4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]butanoate
CID 60637444
ethyl 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]butanoate
CID 82962195
ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64579524
ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 4-hydrazinylbutanoate;hydrochloride
CID 88780501
ethyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60671956
ethyl 4-(diaminophosphorylamino)butanoate
CID 88722731

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloropropanoylamino)butanoate?
The IUPAC name of ethyl 4-(2-chloropropanoylamino)butanoate (CID 64576746) is ethyl 4-(2-chloropropanoylamino)butanoate.
What is the SMILES notation for ethyl 4-(2-chloropropanoylamino)butanoate?
The canonical SMILES for ethyl 4-(2-chloropropanoylamino)butanoate is CCOC(=O)CCCNC(=O)C(C)Cl.
What is the InChIKey of ethyl 4-(2-chloropropanoylamino)butanoate?
The InChIKey is ACCYAWLCFGSNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-3-14-8(12)5-4-6-11-9(13)7(2)10/h7H,3-6H2,1-2H3,(H,11,13).
What are the key properties of ethyl 4-(2-chloropropanoylamino)butanoate?
ethyl 4-(2-chloropropanoylamino)butanoate has a molecular weight of 221.68 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloropropanoylamino)butanoate is sourced from PubChem (CID 64576746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).