methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate

C21H17N3O4 — CID 168549249

IUPACmethyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C21H17N3O4/c1-27-21(26)19-18(23)15(11-22)12-24(19)17-10-6-5-9-16(17)20(25)28-13-14-7-3-2-4-8-14/h2-10,12H,13,23H2,1H3
InChIKeyMMTDOIJNHMUCCM-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.07
Rot. Bonds5

About methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate (PubChem CID 168549249) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate
PubChem CID168549249
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Namemethyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C21H17N3O4/c1-27-21(26)19-18(23)15(11-22)12-24(19)17-10-6-5-9-16(17)20(25)28-13-14-7-3-2-4-8-14/h2-10,12H,13,23H2,1H3
InChIKeyMMTDOIJNHMUCCM-UHFFFAOYSA-N
XLogP3.07
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546714
methyl 3-amino-4-cyano-1-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546500
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
CID 168548008
methyl 3-amino-4-cyano-1-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]pyrrole-2-carboxylate
CID 168549534
methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548043
methyl 3-amino-4-cyano-1-[2-[(4-methylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546398
methyl 3-amino-4-cyano-1-(3-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 168545662
methyl 3-amino-4-cyano-1-[2-[(2,6-dimethylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546710
methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168547944
methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168546198
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate (CID 168549249) is methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate?
The InChIKey is MMTDOIJNHMUCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-27-21(26)19-18(23)15(11-22)12-24(19)17-10-6-5-9-16(17)20(25)28-13-14-7-3-2-4-8-14/h2-10,12H,13,23H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168549249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).