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

C15H18N2O7S — CID 7569084

IUPAC[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N[C@]2(C)CCS(=O)(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O7S/c1-10-4-3-5-11(13(10)17(20)21)14(19)24-8-12(18)16-15(2)6-7-25(22,23)9-15/h3-5H,6-9H2,1-2H3,(H,16,18)/t15-/m1/s1
InChIKeyQPRKJVGGIIRHND-OAHLLOKOSA-N
MW370.38 g/mol
LogP0.75
Rot. Bonds5

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

[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 7569084) has the molecular formula C15H18N2O7S and a molecular weight of 370.38 g/mol. Its IUPAC name is [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID7569084
Molecular FormulaC15H18N2O7S
Molecular Weight370.38 g/mol
Exact Mass370.08
IUPAC Name[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N[C@]2(C)CCS(=O)(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O7S/c1-10-4-3-5-11(13(10)17(20)21)14(19)24-8-12(18)16-15(2)6-7-25(22,23)9-15/h3-5H,6-9H2,1-2H3,(H,16,18)/t15-/m1/s1
InChIKeyQPRKJVGGIIRHND-OAHLLOKOSA-N
XLogP0.75
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
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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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 16527916
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771100
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838135
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate
CID 17478879
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604101
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611840
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate
CID 18289708
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704746
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612100

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 7569084) is [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)N[C@]2(C)CCS(=O)(=O)C2)c1[N+](=O)[O-].
What is the InChIKey of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is QPRKJVGGIIRHND-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18N2O7S/c1-10-4-3-5-11(13(10)17(20)21)14(19)24-8-12(18)16-15(2)6-7-25(22,23)9-15/h3-5H,6-9H2,1-2H3,(H,16,18)/t15-/m1/s1.
What are the key properties of [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 370.38 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7569084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).