[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C15H20N2O8S — CID 3553121

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O8S/c1-10(2)7-16(11-5-6-26(22,23)9-11)13(18)8-24-15(19)12-3-4-14(25-12)17(20)21/h3-4,10-11H,5-9H2,1-2H3
InChIKeyGNRBQXQQQGUEOQ-UHFFFAOYSA-N
MW388.40 g/mol
LogP1.02
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 3553121) has the molecular formula C15H20N2O8S and a molecular weight of 388.40 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID3553121
Molecular FormulaC15H20N2O8S
Molecular Weight388.40 g/mol
Exact Mass388.09
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O8S/c1-10(2)7-16(11-5-6-26(22,23)9-11)13(18)8-24-15(19)12-3-4-14(25-12)17(20)21/h3-4,10-11H,5-9H2,1-2H3
InChIKeyGNRBQXQQQGUEOQ-UHFFFAOYSA-N
XLogP1.02
TPSA137.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 3553121) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is CC(C)CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])o1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is GNRBQXQQQGUEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O8S/c1-10(2)7-16(11-5-6-26(22,23)9-11)13(18)8-24-15(19)12-3-4-14(25-12)17(20)21/h3-4,10-11H,5-9H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 388.40 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 3553121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).