methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate

C14H13N3O2 — CID 23033066

IUPACmethyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1Cc1ccccc1
InChIInChI=1S/C14H13N3O2/c1-19-14(18)13-12(16)11(7-15)9-17(13)8-10-5-3-2-4-6-10/h2-6,9H,8,16H2,1H3
InChIKeyPDAZCBFYUUCOQH-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.78
Rot. Bonds3

About methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate (PubChem CID 23033066) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate
PubChem CID23033066
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Namemethyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1Cc1ccccc1
InChIInChI=1S/C14H13N3O2/c1-19-14(18)13-12(16)11(7-15)9-17(13)8-10-5-3-2-4-6-10/h2-6,9H,8,16H2,1H3
InChIKeyPDAZCBFYUUCOQH-UHFFFAOYSA-N
XLogP1.78
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549249
methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate
CID 5347047
methyl 3-amino-4-cyano-1-(3-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 168545662
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
CID 71403790
methyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 168546827
methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-2-carboxylate
CID 168546648
methyl 3-amino-4-cyano-1-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrole-2-carboxylate
CID 68849298
ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate
CID 71076417
methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
CID 168548008
1-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]pyrazole-3-carboxylic acid
CID 168549355
methyl 3-amino-4-cyano-1-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate
CID 168546914

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate (CID 23033066) is methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1Cc1ccccc1.
What is the InChIKey of methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate?
The InChIKey is PDAZCBFYUUCOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-19-14(18)13-12(16)11(7-15)9-17(13)8-10-5-3-2-4-6-10/h2-6,9H,8,16H2,1H3.
What are the key properties of methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate has a molecular weight of 255.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 23033066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).