[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

C15H18N2O7S — CID 2469050

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O7S/c1-10-4-3-5-12(14(10)17(20)21)15(19)24-8-13(18)16(2)11-6-7-25(22,23)9-11/h3-5,11H,6-9H2,1-2H3/t11-/m1/s1
InChIKeyUNJUPGPXBUAIRJ-LLVKDONJSA-N
MW370.38 g/mol
LogP0.71
Rot. Bonds5

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 2469050) has the molecular formula C15H18N2O7S and a molecular weight of 370.38 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID2469050
Molecular FormulaC15H18N2O7S
Molecular Weight370.38 g/mol
Exact Mass370.08
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O7S/c1-10-4-3-5-12(14(10)17(20)21)15(19)24-8-13(18)16(2)11-6-7-25(22,23)9-11/h3-5,11H,6-9H2,1-2H3/t11-/m1/s1
InChIKeyUNJUPGPXBUAIRJ-LLVKDONJSA-N
XLogP0.71
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 2469050) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1[N+](=O)[O-].
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is UNJUPGPXBUAIRJ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N2O7S/c1-10-4-3-5-12(14(10)17(20)21)15(19)24-8-13(18)16(2)11-6-7-25(22,23)9-11/h3-5,11H,6-9H2,1-2H3/t11-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 370.38 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 2469050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).