ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate

C14H18ClNO3 — CID 14701760

IUPACethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(CCl)cc1)NC(C)=O
InChIInChI=1S/C14H18ClNO3/c1-3-19-14(18)13(16-10(2)17)8-11-4-6-12(9-15)7-5-11/h4-7,13H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyCIAQWTMEOZOLIA-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.04
Rot. Bonds6

About ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate

ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate (PubChem CID 14701760) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate
PubChem CID14701760
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Nameethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(CCl)cc1)NC(C)=O
InChIInChI=1S/C14H18ClNO3/c1-3-19-14(18)13(16-10(2)17)8-11-4-6-12(9-15)7-5-11/h4-7,13H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyCIAQWTMEOZOLIA-UHFFFAOYSA-N
XLogP2.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
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

ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl 2-acetamido-3-(4-cyanophenyl)propanoate
CID 10869023
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 11001050
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
CID 6426993
ethyl (2S)-2-acetamido-3-[4-(2-methoxyphenyl)phenyl]propanoate
CID 139910489
ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CID 21144855
ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
CID 154677525
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
ethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
CID 21144646
ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate
CID 21117006

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate (CID 14701760) is ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate is CCOC(=O)C(Cc1ccc(CCl)cc1)NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate?
The InChIKey is CIAQWTMEOZOLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-3-19-14(18)13(16-10(2)17)8-11-4-6-12(9-15)7-5-11/h4-7,13H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate?
ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate has a molecular weight of 283.75 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 ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate is sourced from PubChem (CID 14701760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).