tert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate

C20H24N4O4 — CID 86916941

IUPACtert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H24N4O4/c1-14-16(15(13-21)18(27-14)23-7-5-6-8-23)17(25)22-9-11-24(12-10-22)19(26)28-20(2,3)4/h5-8H,9-12H2,1-4H3
InChIKeyKWHCPKBYPJQYBY-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.94
Rot. Bonds2

About tert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate

tert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate (PubChem CID 86916941) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is tert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate
PubChem CID86916941
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Nametert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H24N4O4/c1-14-16(15(13-21)18(27-14)23-7-5-6-8-23)17(25)22-9-11-24(12-10-22)19(26)28-20(2,3)4/h5-8H,9-12H2,1-4H3
InChIKeyKWHCPKBYPJQYBY-UHFFFAOYSA-N
XLogP2.94
TPSA91.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Related Compounds

4-(4-benzoylpiperazine-1-carbonyl)-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile
CID 31188867
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-2-pyrrol-1-ylfuran-3-carbonitrile
CID 39965502
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782653
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782461
4-cyano-2-methyl-N'-[2-(4-methylanilino)acetyl]-5-pyrrol-1-ylfuran-3-carbohydrazide
CID 86915806
(3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 18196714
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 9064222
tert-butyl 4-(furan-2-carbonyl)piperazine-1-carboxylate
CID 2980350
4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 111477897
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782648
4-cyano-2-methyl-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 35254740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate (CID 86916941) is tert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate is Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is KWHCPKBYPJQYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-14-16(15(13-21)18(27-14)23-7-5-6-8-23)17(25)22-9-11-24(12-10-22)19(26)28-20(2,3)4/h5-8H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate?
tert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 86916941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).