methyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate

C16H18N2O3 — CID 170883356

IUPACmethyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate
SMILESCOC(=O)C(N)Cc1cc(C(=O)c2ccccc2)cn1C
InChIInChI=1S/C16H18N2O3/c1-18-10-12(15(19)11-6-4-3-5-7-11)8-13(18)9-14(17)16(20)21-2/h3-8,10,14H,9,17H2,1-2H3
InChIKeyYHQBDIJJIOUQGX-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.30
Rot. Bonds5

About methyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate

methyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate (PubChem CID 170883356) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate
PubChem CID170883356
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate
SMILESCOC(=O)C(N)Cc1cc(C(=O)c2ccccc2)cn1C
InChIInChI=1S/C16H18N2O3/c1-18-10-12(15(19)11-6-4-3-5-7-11)8-13(18)9-14(17)16(20)21-2/h3-8,10,14H,9,17H2,1-2H3
InChIKeyYHQBDIJJIOUQGX-UHFFFAOYSA-N
XLogP1.30
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide
CID 11808211
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
[5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone
CID 170888862
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl (2S)-2-amino-3-(2-iodophenyl)propanoate
CID 20706036
methyl 2-amino-3-(5-fluoro-1-methylindol-2-yl)propanoate
CID 170884498
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
methyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate
CID 170884541
(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-hydroxyprop-2-enamide
CID 5278571

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate?
The IUPAC name of methyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate (CID 170883356) is methyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate is COC(=O)C(N)Cc1cc(C(=O)c2ccccc2)cn1C.
What is the InChIKey of methyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate?
The InChIKey is YHQBDIJJIOUQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-18-10-12(15(19)11-6-4-3-5-7-11)8-13(18)9-14(17)16(20)21-2/h3-8,10,14H,9,17H2,1-2H3.
What are the key properties of methyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate?
methyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate has a molecular weight of 286.33 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate is sourced from PubChem (CID 170883356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).