methyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate

C16H21N3O2 — CID 170884551

IUPACmethyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate
SMILESCOC(=O)C(N)Cc1cc(C)n(-c2ncccc2C)c1C
InChIInChI=1S/C16H21N3O2/c1-10-6-5-7-18-15(10)19-11(2)8-13(12(19)3)9-14(17)16(20)21-4/h5-8,14H,9,17H2,1-4H3
InChIKeyFXLRDICLOHUQPC-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.84
Rot. Bonds4

About methyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate

methyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate (PubChem CID 170884551) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate
PubChem CID170884551
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate
SMILESCOC(=O)C(N)Cc1cc(C)n(-c2ncccc2C)c1C
InChIInChI=1S/C16H21N3O2/c1-10-6-5-7-18-15(10)19-11(2)8-13(12(19)3)9-14(17)16(20)21-4/h5-8,14H,9,17H2,1-4H3
InChIKeyFXLRDICLOHUQPC-UHFFFAOYSA-N
XLogP1.84
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-2-amino-3-methoxy-3-oxopropyl]pyridine-2-carboxylic acid
CID 171238555
methyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate
CID 170884541
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438
methyl (2S)-2-amino-3-(4-methyl-2-pyridinyl)propanoate
CID 155904663
methyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 90752337
methyl (2R)-2-amino-3-(3-methyl-4-pyridinyl)propanoate
CID 55277902
methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
ethyl 2-amino-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate
CID 170884819
methyl (2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 15730454
methyl (2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 20846170
methyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate
CID 170883499
methyl 2-amino-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]propanoate
CID 170884417

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate?
The IUPAC name of methyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate (CID 170884551) is methyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate?
The canonical SMILES for methyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate is COC(=O)C(N)Cc1cc(C)n(-c2ncccc2C)c1C.
What is the InChIKey of methyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate?
The InChIKey is FXLRDICLOHUQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10-6-5-7-18-15(10)19-11(2)8-13(12(19)3)9-14(17)16(20)21-4/h5-8,14H,9,17H2,1-4H3.
What are the key properties of methyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate?
methyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate has a molecular weight of 287.36 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate is sourced from PubChem (CID 170884551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).