methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate

C19H17N3O5 — CID 168550303

IUPACmethyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc2c(cc1C(=O)C1CC1)OCCO2
InChIInChI=1S/C19H17N3O5/c1-25-19(24)17-16(21)11(8-20)9-22(17)13-7-15-14(26-4-5-27-15)6-12(13)18(23)10-2-3-10/h6-7,9-10H,2-5,21H2,1H3
InChIKeyINSCUTJVKYXJCQ-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.08
Rot. Bonds4

About methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate (PubChem CID 168550303) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate
PubChem CID168550303
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Namemethyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc2c(cc1C(=O)C1CC1)OCCO2
InChIInChI=1S/C19H17N3O5/c1-25-19(24)17-16(21)11(8-20)9-22(17)13-7-15-14(26-4-5-27-15)6-12(13)18(23)10-2-3-10/h6-7,9-10H,2-5,21H2,1H3
InChIKeyINSCUTJVKYXJCQ-UHFFFAOYSA-N
XLogP2.08
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168547814
methyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate
CID 168547442
methyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate
CID 168546846
methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate
CID 168549182
methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168546533
methyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168549867
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
CID 168546358
methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168550232
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid
CID 168550048
methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168546198
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate (CID 168550303) is methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc2c(cc1C(=O)C1CC1)OCCO2.
What is the InChIKey of methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate?
The InChIKey is INSCUTJVKYXJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-25-19(24)17-16(21)11(8-20)9-22(17)13-7-15-14(26-4-5-27-15)6-12(13)18(23)10-2-3-10/h6-7,9-10H,2-5,21H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate has a molecular weight of 367.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 168550303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).