[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate

C15H18N2O7S — CID 3905963

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCN(C(=O)COC(=O)Cc1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O7S/c1-16(12-6-7-25(22,23)10-12)14(18)9-24-15(19)8-11-4-2-3-5-13(11)17(20)21/h2-5,12H,6-10H2,1H3
InChIKeyPENGBUDFUWTFER-UHFFFAOYSA-N
MW370.38 g/mol
LogP0.33
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate (PubChem CID 3905963) has the molecular formula C15H18N2O7S and a molecular weight of 370.38 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
PubChem CID3905963
Molecular FormulaC15H18N2O7S
Molecular Weight370.38 g/mol
Exact Mass370.08
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCN(C(=O)COC(=O)Cc1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O7S/c1-16(12-6-7-25(22,23)10-12)14(18)9-24-15(19)8-11-4-2-3-5-13(11)17(20)21/h2-5,12H,6-10H2,1H3
InChIKeyPENGBUDFUWTFER-UHFFFAOYSA-N
XLogP0.33
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 ≤ 50.33
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-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 5837634
[2-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 24818158
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 3453201
3-[2-(2-Nitrophenyl)acetyl]oxypropyl 3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 178308586
2-(2-Nitrophenyl)ethyl 3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 178314339
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 4669347
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 5237153
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2103361
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2457743
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2469050
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2479494
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 2501959

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate (CID 3905963) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate is CN(C(=O)COC(=O)Cc1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is PENGBUDFUWTFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O7S/c1-16(12-6-7-25(22,23)10-12)14(18)9-24-15(19)8-11-4-2-3-5-13(11)17(20)21/h2-5,12H,6-10H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 370.38 g/mol, XLogP of 0.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 3905963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).