methyl 3-(4-formylanilino)propanoate

C11H13NO3 — CID 21163305

IUPACmethyl 3-(4-formylanilino)propanoate
SMILESCOC(=O)CCNc1ccc(C=O)cc1
InChIInChI=1S/C11H13NO3/c1-15-11(14)6-7-12-10-4-2-9(8-13)3-5-10/h2-5,8,12H,6-7H2,1H3
InChIKeyPWHSGVJICJRSIC-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.47
Rot. Bonds5

About methyl 3-(4-formylanilino)propanoate

methyl 3-(4-formylanilino)propanoate (PubChem CID 21163305) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 3-(4-formylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-formylanilino)propanoate
PubChem CID21163305
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 3-(4-formylanilino)propanoate
SMILESCOC(=O)CCNc1ccc(C=O)cc1
InChIInChI=1S/C11H13NO3/c1-15-11(14)6-7-12-10-4-2-9(8-13)3-5-10/h2-5,8,12H,6-7H2,1H3
InChIKeyPWHSGVJICJRSIC-UHFFFAOYSA-N
XLogP1.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(4-formylanilino)hexanoate
CID 22448233
methyl 3-(4-formylphenyl)propanoate
CID 11063253
methyl 3-(4-cyanoanilino)propanoate
CID 43243076
methyl 3-(3,4-difluoroanilino)propanoate
CID 43365403
ethyl 3-(4-methylanilino)propanoate
CID 23052674
methyl 3-(3-amino-4-methylanilino)propanoate
CID 62911969
propyl 4-[(3-methoxy-3-oxopropyl)amino]benzoate
CID 82316616
ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107
methyl 3-(4-morpholin-4-ylanilino)propanoate
CID 63180474
2-(4-formylanilino)acetic acid
CID 21163243
4-(nonadecylamino)benzaldehyde
CID 20556317
methyl 3-(3,5-dimethoxyanilino)propanoate
CID 12903398

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-formylanilino)propanoate?
The IUPAC name of methyl 3-(4-formylanilino)propanoate (CID 21163305) is methyl 3-(4-formylanilino)propanoate.
What is the SMILES notation for methyl 3-(4-formylanilino)propanoate?
The canonical SMILES for methyl 3-(4-formylanilino)propanoate is COC(=O)CCNc1ccc(C=O)cc1.
What is the InChIKey of methyl 3-(4-formylanilino)propanoate?
The InChIKey is PWHSGVJICJRSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-15-11(14)6-7-12-10-4-2-9(8-13)3-5-10/h2-5,8,12H,6-7H2,1H3.
What are the key properties of methyl 3-(4-formylanilino)propanoate?
methyl 3-(4-formylanilino)propanoate has a molecular weight of 207.23 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-formylanilino)propanoate is sourced from PubChem (CID 21163305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).