[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate

C16H20N2O7S — CID 2628563

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(C)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O7S/c1-3-17(13-6-7-26(23,24)10-13)15(19)9-25-16(20)12-5-4-11(2)14(8-12)18(21)22/h4-5,8,13H,3,6-7,9-10H2,1-2H3/t13-/m1/s1
InChIKeyYHQUBLMANJPODY-CYBMUJFWSA-N
MW384.41 g/mol
LogP1.10
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate (PubChem CID 2628563) has the molecular formula C16H20N2O7S and a molecular weight of 384.41 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
PubChem CID2628563
Molecular FormulaC16H20N2O7S
Molecular Weight384.41 g/mol
Exact Mass384.10
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(C)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O7S/c1-3-17(13-6-7-26(23,24)10-13)15(19)9-25-16(20)12-5-4-11(2)14(8-12)18(21)22/h4-5,8,13H,3,6-7,9-10H2,1-2H3/t13-/m1/s1
InChIKeyYHQUBLMANJPODY-CYBMUJFWSA-N
XLogP1.10
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 51.10
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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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 51466242
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40834653
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 46790068
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 51914299
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841756
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 7259814
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991791
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518722
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 6601102

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate (CID 2628563) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate is CCN(C(=O)COC(=O)c1ccc(C)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is YHQUBLMANJPODY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N2O7S/c1-3-17(13-6-7-26(23,24)10-13)15(19)9-25-16(20)12-5-4-11(2)14(8-12)18(21)22/h4-5,8,13H,3,6-7,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate has a molecular weight of 384.41 g/mol, XLogP of 1.10, 6 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]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 2628563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).