[1-[4-(3-amino-2-oxopropyl)benzoyl]oxy-2-methylpropyl] 4H-furo[3,2-b]pyrrole-5-carboxylate

C21H22N2O6 — CID 88977130

IUPAC[1-[4-(3-amino-2-oxopropyl)benzoyl]oxy-2-methylpropyl] 4H-furo[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)C(OC(=O)c1ccc(CC(=O)CN)cc1)OC(=O)c1cc2occc2[nH]1
InChIInChI=1S/C21H22N2O6/c1-12(2)21(29-20(26)17-10-18-16(23-17)7-8-27-18)28-19(25)14-5-3-13(4-6-14)9-15(24)11-22/h3-8,10,12,21,23H,9,11,22H2,1-2H3
InChIKeyGPWQUYUCMDMRGE-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.83
Rot. Bonds8

About [1-[4-(3-amino-2-oxopropyl)benzoyl]oxy-2-methylpropyl] 4H-furo[3,2-b]pyrrole-5-carboxylate

[1-[4-(3-amino-2-oxopropyl)benzoyl]oxy-2-methylpropyl] 4H-furo[3,2-b]pyrrole-5-carboxylate (PubChem CID 88977130) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [1-[4-(3-amino-2-oxopropyl)benzoyl]oxy-2-methylpropyl] 4H-furo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[1-[4-(3-amino-2-oxopropyl)benzoyl]oxy-2-methylpropyl] 4H-furo[3,2-b]pyrrole-5-carboxylate
PubChem CID88977130
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[1-[4-(3-amino-2-oxopropyl)benzoyl]oxy-2-methylpropyl] 4H-furo[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)C(OC(=O)c1ccc(CC(=O)CN)cc1)OC(=O)c1cc2occc2[nH]1
InChIInChI=1S/C21H22N2O6/c1-12(2)21(29-20(26)17-10-18-16(23-17)7-8-27-18)28-19(25)14-5-3-13(4-6-14)9-15(24)11-22/h3-8,10,12,21,23H,9,11,22H2,1-2H3
InChIKeyGPWQUYUCMDMRGE-UHFFFAOYSA-N
XLogP2.83
TPSA124.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4H-furo[3,2-b]pyrrole-5-carboxylate
CID 50923959
1-propanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate
CID 58134017
[2-methyl-3-(2-methylpropanoyloxy)propyl] 4H-furo[3,2-b]pyrrole-5-carboxylate
CID 66958572
molecular hydrogen;1-propanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate
CID 143939670
[hydroxy(propylamino)methyl] 4H-furo[3,2-b]pyrrole-5-carboxylate
CID 123140497
1-butanoyloxyethyl 4H-furo[3,2-b]pyrrole-5-carboxylate
CID 50924108
1-(2,2-dimethylpropanoyloxy)propyl 4H-furo[3,2-b]pyrrole-5-carboxylate
CID 58133893
ethoxymethoxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate
CID 123865378
1-pyrazol-1-ylpropyl 4H-furo[3,2-b]pyrrole-5-carboxylate
CID 58133877
1-(cyclohexanecarbonyloxy)ethyl 4H-furo[3,2-b]pyrrole-5-carboxylate;cyclohexanecarbonyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate;1-(2,2-dimethylpropanoyloxy)ethyl 4H-furo[3,2-b]pyrrole-5-carboxylate;2,2-dimethylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 4H-furo[3,2-b]pyrrole-5-carboxylate;1-(2,2-dimethylpropanoyloxy)propyl 4H-furo[3,2-b]pyrrole-5-carboxylate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 4H-furo[3,2-b]pyrrole-5-carboxylate;1-(2-methylpropanoyloxy)ethyl 4H-furo[3,2-b]pyrrole-5-carboxylate;2-methylpropanoyloxymethyl 4H-furo[3,2-b]pyrrole-5-carboxylate;1-(2-methylpropanoyloxy)propyl 4H-furo[3,2-b]pyrrole-5-carboxylate
CID 159647740
(4-oxopyran-3-yl) 4H-furo[3,2-b]pyrrole-5-carboxylate
CID 175517065
3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate
CID 107363382

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-amino-2-oxopropyl)benzoyl]oxy-2-methylpropyl] 4H-furo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of [1-[4-(3-amino-2-oxopropyl)benzoyl]oxy-2-methylpropyl] 4H-furo[3,2-b]pyrrole-5-carboxylate (CID 88977130) is [1-[4-(3-amino-2-oxopropyl)benzoyl]oxy-2-methylpropyl] 4H-furo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for [1-[4-(3-amino-2-oxopropyl)benzoyl]oxy-2-methylpropyl] 4H-furo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for [1-[4-(3-amino-2-oxopropyl)benzoyl]oxy-2-methylpropyl] 4H-furo[3,2-b]pyrrole-5-carboxylate is CC(C)C(OC(=O)c1ccc(CC(=O)CN)cc1)OC(=O)c1cc2occc2[nH]1.
What is the InChIKey of [1-[4-(3-amino-2-oxopropyl)benzoyl]oxy-2-methylpropyl] 4H-furo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is GPWQUYUCMDMRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-12(2)21(29-20(26)17-10-18-16(23-17)7-8-27-18)28-19(25)14-5-3-13(4-6-14)9-15(24)11-22/h3-8,10,12,21,23H,9,11,22H2,1-2H3.
What are the key properties of [1-[4-(3-amino-2-oxopropyl)benzoyl]oxy-2-methylpropyl] 4H-furo[3,2-b]pyrrole-5-carboxylate?
[1-[4-(3-amino-2-oxopropyl)benzoyl]oxy-2-methylpropyl] 4H-furo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-amino-2-oxopropyl)benzoyl]oxy-2-methylpropyl] 4H-furo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 88977130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).