methyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate

C17H22N2O2 — CID 61292758

IUPACmethyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(N)cn1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)13-7-5-12(6-8-13)10-19-11-14(18)9-15(19)16(20)21-4/h5-9,11H,10,18H2,1-4H3
InChIKeyRJGJBLHLZALNMO-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.20
Rot. Bonds3

About methyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate

methyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate (PubChem CID 61292758) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is methyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate
PubChem CID61292758
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Namemethyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(N)cn1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)13-7-5-12(6-8-13)10-19-11-14(18)9-15(19)16(20)21-4/h5-9,11H,10,18H2,1-4H3
InChIKeyRJGJBLHLZALNMO-UHFFFAOYSA-N
XLogP3.20
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate (CID 61292758) is methyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate is COC(=O)c1cc(N)cn1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate?
The InChIKey is RJGJBLHLZALNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,3)13-7-5-12(6-8-13)10-19-11-14(18)9-15(19)16(20)21-4/h5-9,11H,10,18H2,1-4H3.
What are the key properties of methyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate?
methyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 61292758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).