methyl 3-(3-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate

C15H18N2O2 — CID 117222948

IUPACmethyl 3-(3-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2cccc(N)c2)ccn1C(C)C
InChIInChI=1S/C15H18N2O2/c1-10(2)17-8-7-13(14(17)15(18)19-3)11-5-4-6-12(16)9-11/h4-10H,16H2,1-3H3
InChIKeyBCFBXDNXLVRIFG-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.10
Rot. Bonds3

About methyl 3-(3-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate

methyl 3-(3-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate (PubChem CID 117222948) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 3-(3-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate
PubChem CID117222948
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namemethyl 3-(3-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2cccc(N)c2)ccn1C(C)C
InChIInChI=1S/C15H18N2O2/c1-10(2)17-8-7-13(14(17)15(18)19-3)11-5-4-6-12(16)9-11/h4-10H,16H2,1-3H3
InChIKeyBCFBXDNXLVRIFG-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-(3-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate (CID 117222948) is methyl 3-(3-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(3-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(3-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate is COC(=O)c1c(-c2cccc(N)c2)ccn1C(C)C.
What is the InChIKey of methyl 3-(3-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate?
The InChIKey is BCFBXDNXLVRIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10(2)17-8-7-13(14(17)15(18)19-3)11-5-4-6-12(16)9-11/h4-10H,16H2,1-3H3.
What are the key properties of methyl 3-(3-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate?
methyl 3-(3-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 3-(3-aminophenyl)-1-propan-2-ylpyrrole-2-carboxylate is sourced from PubChem (CID 117222948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).