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

C19H19N3O4 — CID 168546626

IUPACmethyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)OC2CCCC2)cc1
InChIInChI=1S/C19H19N3O4/c1-25-19(24)17-16(21)13(10-20)11-22(17)14-8-6-12(7-9-14)18(23)26-15-4-2-3-5-15/h6-9,11,15H,2-5,21H2,1H3
InChIKeyRMPAJXHXVMGSAY-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.82
Rot. Bonds4

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

methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate (PubChem CID 168546626) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate
PubChem CID168546626
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Namemethyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)OC2CCCC2)cc1
InChIInChI=1S/C19H19N3O4/c1-25-19(24)17-16(21)13(10-20)11-22(17)14-8-6-12(7-9-14)18(23)26-15-4-2-3-5-15/h6-9,11,15H,2-5,21H2,1H3
InChIKeyRMPAJXHXVMGSAY-UHFFFAOYSA-N
XLogP2.82
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-[4-(cyclopentylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548649
methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate
CID 168548303
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549638
methyl 3-amino-4-cyano-1-(4-piperidin-3-ylphenyl)pyrrole-2-carboxylate
CID 168549861
methyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168547211
methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-2-carboxylate
CID 168546648
methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate
CID 168546952
methyl 3-amino-4-cyano-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrole-2-carboxylate
CID 168549572
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546015
methyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate
CID 168550404

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate (CID 168546626) is methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)OC2CCCC2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate?
The InChIKey is RMPAJXHXVMGSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-25-19(24)17-16(21)13(10-20)11-22(17)14-8-6-12(7-9-14)18(23)26-15-4-2-3-5-15/h6-9,11,15H,2-5,21H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 2.82, 4 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-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168546626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).