benzyl 2-[3-(3-chlorophenyl)propanoylamino]acetate

C18H18ClNO3 — CID 51280706

IUPACbenzyl 2-[3-(3-chlorophenyl)propanoylamino]acetate
SMILESO=C(CCc1cccc(Cl)c1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C18H18ClNO3/c19-16-8-4-7-14(11-16)9-10-17(21)20-12-18(22)23-13-15-5-2-1-3-6-15/h1-8,11H,9-10,12-13H2,(H,20,21)
InChIKeyJSNCUFOMROKZEC-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.13
Rot. Bonds7

About benzyl 2-[3-(3-chlorophenyl)propanoylamino]acetate

benzyl 2-[3-(3-chlorophenyl)propanoylamino]acetate (PubChem CID 51280706) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is benzyl 2-[3-(3-chlorophenyl)propanoylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-(3-chlorophenyl)propanoylamino]acetate
PubChem CID51280706
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Namebenzyl 2-[3-(3-chlorophenyl)propanoylamino]acetate
SMILESO=C(CCc1cccc(Cl)c1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C18H18ClNO3/c19-16-8-4-7-14(11-16)9-10-17(21)20-12-18(22)23-13-15-5-2-1-3-6-15/h1-8,11H,9-10,12-13H2,(H,20,21)
InChIKeyJSNCUFOMROKZEC-UHFFFAOYSA-N
XLogP3.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-[3-(3-fluorophenyl)propanoylamino]acetate
CID 31949955
benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 2608857
3-(3-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 1407340
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
N-(2-aminoethyl)-3-(3-chlorophenyl)propanamide
CID 94684838
(3-chlorophenyl)methyl 2-(3-chloroanilino)acetate
CID 65127418
benzyl 2-[(2,5-dichlorobenzoyl)amino]acetate
CID 26878280
3-(3-chlorophenyl)-N-phenylpropanamide
CID 1407295
3-(3-chlorophenyl)-N-[2-(cyclopropylamino)-2-oxoethyl]propanamide
CID 47142765
3-(3-chlorophenyl)-N-(thiophen-3-ylmethyl)propanamide
CID 91624486
3-(3-aminophenyl)-N-[2-(3-chlorophenyl)ethyl]propanamide
CID 28713453

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(3-chlorophenyl)propanoylamino]acetate?
The IUPAC name of benzyl 2-[3-(3-chlorophenyl)propanoylamino]acetate (CID 51280706) is benzyl 2-[3-(3-chlorophenyl)propanoylamino]acetate.
What is the SMILES notation for benzyl 2-[3-(3-chlorophenyl)propanoylamino]acetate?
The canonical SMILES for benzyl 2-[3-(3-chlorophenyl)propanoylamino]acetate is O=C(CCc1cccc(Cl)c1)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-(3-chlorophenyl)propanoylamino]acetate?
The InChIKey is JSNCUFOMROKZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-16-8-4-7-14(11-16)9-10-17(21)20-12-18(22)23-13-15-5-2-1-3-6-15/h1-8,11H,9-10,12-13H2,(H,20,21).
What are the key properties of benzyl 2-[3-(3-chlorophenyl)propanoylamino]acetate?
benzyl 2-[3-(3-chlorophenyl)propanoylamino]acetate has a molecular weight of 331.80 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(3-chlorophenyl)propanoylamino]acetate is sourced from PubChem (CID 51280706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).