methyl 5-(2-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate

C15H18N2O2 — CID 117222324

IUPACmethyl 5-(2-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccccc2N)n1C(C)C
InChIInChI=1S/C15H18N2O2/c1-10(2)17-13(8-9-14(17)15(18)19-3)11-6-4-5-7-12(11)16/h4-10H,16H2,1-3H3
InChIKeyZGVSNYGXULDULE-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.10
Rot. Bonds3

About methyl 5-(2-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate

methyl 5-(2-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate (PubChem CID 117222324) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 5-(2-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate
PubChem CID117222324
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namemethyl 5-(2-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccccc2N)n1C(C)C
InChIInChI=1S/C15H18N2O2/c1-10(2)17-13(8-9-14(17)15(18)19-3)11-6-4-5-7-12(11)16/h4-10H,16H2,1-3H3
InChIKeyZGVSNYGXULDULE-UHFFFAOYSA-N
XLogP3.10
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(3-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylate
CID 117222769
methyl 5-ethyl-1-propan-2-ylpyrrole-2-carboxylate
CID 100792585
methyl 5-(2-aminophenyl)-1H-pyrrole-2-carboxylate
CID 117222306
methyl 5-(3-aminophenyl)-1-methylpyrrole-2-carboxylate
CID 117222705
methyl 1-ethyl-5-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 117222284
methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate
CID 100793547
methyl 1-butan-2-yl-5-(furan-2-ylmethyl)pyrrole-2-carboxylate
CID 133155163
5-O-methyl 3-O-(2-methylpropyl) 4-(2-aminophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 155908669
4-(2-aminophenyl)-1-propan-2-ylpyrrole-3-carboxylic acid
CID 117223426
propan-2-yl 4-(2-aminophenyl)benzoate
CID 2756356
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 2-[1-[4-(2-aminophenyl)phenyl]ethylsulfanyl]acetate
CID 54541123

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-(2-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate (CID 117222324) is methyl 5-(2-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(2-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(2-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate is COC(=O)c1ccc(-c2ccccc2N)n1C(C)C.
What is the InChIKey of methyl 5-(2-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate?
The InChIKey is ZGVSNYGXULDULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10(2)17-13(8-9-14(17)15(18)19-3)11-6-4-5-7-12(11)16/h4-10H,16H2,1-3H3.
What are the key properties of methyl 5-(2-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate?
methyl 5-(2-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate is sourced from PubChem (CID 117222324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).