methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate

C15H15N3O3 — CID 106787924

IUPACmethyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(N)cn1Cc1ccc(C#N)c(OC)c1
InChIInChI=1S/C15H15N3O3/c1-20-14-5-10(3-4-11(14)7-16)8-18-9-12(17)6-13(18)15(19)21-2/h3-6,9H,8,17H2,1-2H3
InChIKeyNXLBIUQKJKNEQR-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.79
Rot. Bonds4

About methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate

methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate (PubChem CID 106787924) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate
PubChem CID106787924
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Namemethyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(N)cn1Cc1ccc(C#N)c(OC)c1
InChIInChI=1S/C15H15N3O3/c1-20-14-5-10(3-4-11(14)7-16)8-18-9-12(17)6-13(18)15(19)21-2/h3-6,9H,8,17H2,1-2H3
InChIKeyNXLBIUQKJKNEQR-UHFFFAOYSA-N
XLogP1.79
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-1-[(3-cyano-4-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 65340215
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 106792206
5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 106792207
1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 106792177
(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601
methyl 4-amino-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 82866397
4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793156
(3S,4S)-1-[(4-cyano-3-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 167899922
methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate
CID 65339391
4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile
CID 106787922
N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide
CID 146090909
methyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 64799579

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate (CID 106787924) is methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate is COC(=O)c1cc(N)cn1Cc1ccc(C#N)c(OC)c1.
What is the InChIKey of methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate?
The InChIKey is NXLBIUQKJKNEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-20-14-5-10(3-4-11(14)7-16)8-18-9-12(17)6-13(18)15(19)21-2/h3-6,9H,8,17H2,1-2H3.
What are the key properties of methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate?
methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 106787924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).