methyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate

C15H16N2O3 — CID 13021406

IUPACmethyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(-n2cccc2)cc1)NC=O
InChIInChI=1S/C15H16N2O3/c1-20-15(19)14(16-11-18)10-12-4-6-13(7-5-12)17-8-2-3-9-17/h2-9,11,14H,10H2,1H3,(H,16,18)
InChIKeyNQZQYDHTGAVWTE-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.31
Rot. Bonds6

About methyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate

methyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate (PubChem CID 13021406) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate
PubChem CID13021406
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Namemethyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(-n2cccc2)cc1)NC=O
InChIInChI=1S/C15H16N2O3/c1-20-15(19)14(16-11-18)10-12-4-6-13(7-5-12)17-8-2-3-9-17/h2-9,11,14H,10H2,1H3,(H,16,18)
InChIKeyNQZQYDHTGAVWTE-UHFFFAOYSA-N
XLogP1.31
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.31
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

2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid
CID 23458844
methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate
CID 45357069
methyl 2-formamido-3-phenylpropanoate
CID 595529
methyl 2-formamido-3-(4-indol-1-ylphenyl)propanoate
CID 23458848
ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 143275907
methyl 3-(4-butoxyphenyl)-2-formamidopropanoate
CID 90060303
2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid
CID 82512928
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
CID 91576121
ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
CID 170884995
methyl 2-formamido-3-(3-nitrophenyl)propanoate
CID 23458865
methyl 2-formamido-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate
CID 175819788

Frequently Asked Questions

What is the IUPAC name of methyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate?
The IUPAC name of methyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate (CID 13021406) is methyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate.
What is the SMILES notation for methyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate?
The canonical SMILES for methyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate is COC(=O)C(Cc1ccc(-n2cccc2)cc1)NC=O.
What is the InChIKey of methyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate?
The InChIKey is NQZQYDHTGAVWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-20-15(19)14(16-11-18)10-12-4-6-13(7-5-12)17-8-2-3-9-17/h2-9,11,14H,10H2,1H3,(H,16,18).
What are the key properties of methyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate?
methyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate has a molecular weight of 272.30 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate is sourced from PubChem (CID 13021406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).