methyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate

C19H20N4O4 — CID 168547211

IUPACmethyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C19H20N4O4/c1-26-19(25)17-16(21)13(9-20)11-23(17)14-6-4-12(5-7-14)18(24)22-10-15-3-2-8-27-15/h4-7,11,15H,2-3,8,10,21H2,1H3,(H,22,24)
InChIKeyUQLIBCOHJNQSAH-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.63
Rot. Bonds5

About methyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168547211) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
PubChem CID168547211
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Namemethyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C19H20N4O4/c1-26-19(25)17-16(21)13(9-20)11-23(17)14-6-4-12(5-7-14)18(24)22-10-15-3-2-8-27-15/h4-7,11,15H,2-3,8,10,21H2,1H3,(H,22,24)
InChIKeyUQLIBCOHJNQSAH-UHFFFAOYSA-N
XLogP1.63
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546626
methyl 3-amino-4-cyano-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrole-2-carboxylate
CID 168549572
4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405
1-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 91945572
1-(4-methoxyphenyl)-6-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 97465078
methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate
CID 168546191
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 25343764
methyl N-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamate
CID 713163
methyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate
CID 168550404
4-amino-3-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 16789376
methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate
CID 168549182

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate (CID 168547211) is methyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)NCC2CCCO2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is UQLIBCOHJNQSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-26-19(25)17-16(21)13(9-20)11-23(17)14-6-4-12(5-7-14)18(24)22-10-15-3-2-8-27-15/h4-7,11,15H,2-3,8,10,21H2,1H3,(H,22,24).
What are the key properties of methyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168547211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).