ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate

C14H18ClNO4 — CID 11001050

IUPACethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
SMILESCCOC(=O)NC(Cc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C14H18ClNO4/c1-3-19-13(17)12(16-14(18)20-4-2)9-10-5-7-11(15)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,16,18)
InChIKeyURWKCTJVBUEMAV-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.56
Rot. Bonds6

About ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate

ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate (PubChem CID 11001050) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
PubChem CID11001050
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Nameethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
SMILESCCOC(=O)NC(Cc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C14H18ClNO4/c1-3-19-13(17)12(16-14(18)20-4-2)9-10-5-7-11(15)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,16,18)
InChIKeyURWKCTJVBUEMAV-UHFFFAOYSA-N
XLogP2.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-chlorophenyl)-2-[2-(2-chlorophenyl)ethoxycarbonylamino]propanoate
CID 6733974
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
ethyl (2S)-3-(4-chlorophenyl)-2-(naphthalene-1-carbonylamino)propanoate
CID 22093441
methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate
CID 86276354
ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate
CID 72669587
methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 46900288
ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate
CID 14701760
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552
(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid
CID 174659281

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate (CID 11001050) is ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate is CCOC(=O)NC(Cc1ccc(Cl)cc1)C(=O)OCC.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate?
The InChIKey is URWKCTJVBUEMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-3-19-13(17)12(16-14(18)20-4-2)9-10-5-7-11(15)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,16,18).
What are the key properties of ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate?
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate has a molecular weight of 299.75 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate is sourced from PubChem (CID 11001050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).