tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate

C15H18N2O2 — CID 22461192

IUPACtert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1cccc(N)c1
InChIInChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-9-5-8-13(17)11-6-4-7-12(16)10-11/h4-10H,16H2,1-3H3
InChIKeyWWDOGRJUCIWNSO-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.52
Rot. Bonds1

About tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate

tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate (PubChem CID 22461192) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate
PubChem CID22461192
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Nametert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1cccc(N)c1
InChIInChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-9-5-8-13(17)11-6-4-7-12(16)10-11/h4-10H,16H2,1-3H3
InChIKeyWWDOGRJUCIWNSO-UHFFFAOYSA-N
XLogP3.52
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.52
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

tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate
CID 58902477
tert-butyl 2-naphthalen-1-ylpyrrole-1-carboxylate
CID 15851800
tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate
CID 68839882
tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate
CID 15851801
tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
CID 123545930
tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate
CID 21480485
methyl 5-(3-aminophenyl)-1-methylpyrrole-2-carboxylate
CID 117222705
tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate
CID 171865401
tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate
CID 69126541
tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate
CID 10499010
tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate
CID 22027825
ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]imidazo[1,2-a]pyridine-3-carboxylate
CID 149302059

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate (CID 22461192) is tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1-c1cccc(N)c1.
What is the InChIKey of tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate?
The InChIKey is WWDOGRJUCIWNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-9-5-8-13(17)11-6-4-7-12(16)10-11/h4-10H,16H2,1-3H3.
What are the key properties of tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate?
tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate is sourced from PubChem (CID 22461192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).