methyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate

C13H16ClNO3 — CID 154856523

IUPACmethyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate
SMILESCOC(=O)CCC(NC(=O)CCl)c1ccccc1
InChIInChI=1S/C13H16ClNO3/c1-18-13(17)8-7-11(15-12(16)9-14)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,16)
InChIKeyDRFSXPKHFYWBEF-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.04
Rot. Bonds6

About methyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate

methyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate (PubChem CID 154856523) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is methyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate
PubChem CID154856523
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Namemethyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate
SMILESCOC(=O)CCC(NC(=O)CCl)c1ccccc1
InChIInChI=1S/C13H16ClNO3/c1-18-13(17)8-7-11(15-12(16)9-14)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,16)
InChIKeyDRFSXPKHFYWBEF-UHFFFAOYSA-N
XLogP2.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.04
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

methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate
CID 119777925
methyl 4-(4-aminobutanoylamino)-4-phenylbutanoate
CID 119320311
methyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate
CID 120591892
methyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride
CID 119777938
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
methyl 5,5-diphenylpentanoate
CID 10923549
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
ethyl 4-acetamido-4-phenylbutanoate
CID 132511328
methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate
CID 101427292
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
4-[(2-ethoxyacetyl)amino]-4-phenylbutanoic acid
CID 60825345
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate?
The IUPAC name of methyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate (CID 154856523) is methyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate.
What is the SMILES notation for methyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate?
The canonical SMILES for methyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate is COC(=O)CCC(NC(=O)CCl)c1ccccc1.
What is the InChIKey of methyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate?
The InChIKey is DRFSXPKHFYWBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-18-13(17)8-7-11(15-12(16)9-14)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,16).
What are the key properties of methyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate?
methyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate has a molecular weight of 269.73 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate is sourced from PubChem (CID 154856523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).