ethyl 2-[(2-chloroacetyl)amino]pentanoate

C9H16ClNO3 — CID 176548507

IUPACethyl 2-[(2-chloroacetyl)amino]pentanoate
SMILESCCCC(NC(=O)CCl)C(=O)OCC
InChIInChI=1S/C9H16ClNO3/c1-3-5-7(9(13)14-4-2)11-8(12)6-10/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyUVURYKSJTPLPAV-UHFFFAOYSA-N
MW221.68 g/mol
LogP1.07
Rot. Bonds6

About ethyl 2-[(2-chloroacetyl)amino]pentanoate

ethyl 2-[(2-chloroacetyl)amino]pentanoate (PubChem CID 176548507) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is ethyl 2-[(2-chloroacetyl)amino]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloroacetyl)amino]pentanoate
PubChem CID176548507
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Nameethyl 2-[(2-chloroacetyl)amino]pentanoate
SMILESCCCC(NC(=O)CCl)C(=O)OCC
InChIInChI=1S/C9H16ClNO3/c1-3-5-7(9(13)14-4-2)11-8(12)6-10/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyUVURYKSJTPLPAV-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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 12781048
diethyl 2-[(2-chloroacetyl)amino]butanedioate
CID 78069321
ethyl 2-(propylamino)pentanoate
CID 21021838
ethyl 2-(phosphanylamino)pentanoate
CID 59113606
dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 141251552
ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride
CID 170946491
ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate
CID 59070658
methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
CID 43311461
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
ethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate
CID 58903047
tetradecyl 2-(ethoxycarbonylamino)pentanoate
CID 91718836

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloroacetyl)amino]pentanoate?
The IUPAC name of ethyl 2-[(2-chloroacetyl)amino]pentanoate (CID 176548507) is ethyl 2-[(2-chloroacetyl)amino]pentanoate.
What is the SMILES notation for ethyl 2-[(2-chloroacetyl)amino]pentanoate?
The canonical SMILES for ethyl 2-[(2-chloroacetyl)amino]pentanoate is CCCC(NC(=O)CCl)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-chloroacetyl)amino]pentanoate?
The InChIKey is UVURYKSJTPLPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-3-5-7(9(13)14-4-2)11-8(12)6-10/h7H,3-6H2,1-2H3,(H,11,12).
What are the key properties of ethyl 2-[(2-chloroacetyl)amino]pentanoate?
ethyl 2-[(2-chloroacetyl)amino]pentanoate 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 2-[(2-chloroacetyl)amino]pentanoate is sourced from PubChem (CID 176548507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).