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

C15H18N2O7S — CID 2501959

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-nitrobenzoate
SMILESCCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O7S/c1-2-16(13-7-8-25(22,23)10-13)14(18)9-24-15(19)11-3-5-12(6-4-11)17(20)21/h3-6,13H,2,7-10H2,1H3/t13-/m1/s1
InChIKeyBFHSHCOUZNYSAJ-CYBMUJFWSA-N
MW370.38 g/mol
LogP0.79
Rot. Bonds6

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

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 2501959) 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]-ethylamino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID2501959
Molecular FormulaC15H18N2O7S
Molecular Weight370.38 g/mol
Exact Mass370.08
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-nitrobenzoate
SMILESCCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O7S/c1-2-16(13-7-8-25(22,23)10-13)14(18)9-24-15(19)11-3-5-12(6-4-11)17(20)21/h3-6,13H,2,7-10H2,1H3/t13-/m1/s1
InChIKeyBFHSHCOUZNYSAJ-CYBMUJFWSA-N
XLogP0.79
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.79
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]-ethylamino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-nitrobenzoate (CID 2501959) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-nitrobenzoate is CCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is BFHSHCOUZNYSAJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18N2O7S/c1-2-16(13-7-8-25(22,23)10-13)14(18)9-24-15(19)11-3-5-12(6-4-11)17(20)21/h3-6,13H,2,7-10H2,1H3/t13-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-nitrobenzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 370.38 g/mol, XLogP of 0.79, 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-nitrobenzoate is sourced from PubChem (CID 2501959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).