[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate

C15H18N2O6S — CID 24687812

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCC1CCCO1
InChIInChI=1S/C15H18N2O6S/c18-14(16-8-12-2-1-7-22-12)9-23-15(19)10-24-13-5-3-11(4-6-13)17(20)21/h3-6,12H,1-2,7-10H2,(H,16,18)
InChIKeyYOAYHUHLFNEGFU-UHFFFAOYSA-N
MW354.38 g/mol
LogP1.53
Rot. Bonds8

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 24687812) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID24687812
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCC1CCCO1
InChIInChI=1S/C15H18N2O6S/c18-14(16-8-12-2-1-7-22-12)9-23-15(19)10-24-13-5-3-11(4-6-13)17(20)21/h3-6,12H,1-2,7-10H2,(H,16,18)
InChIKeyYOAYHUHLFNEGFU-UHFFFAOYSA-N
XLogP1.53
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.53
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-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132044
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132106
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132297
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24687517
[2-(Cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24979654
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24980097
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 24982840
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132112
[2-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24816552
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24982943
1-(Cyclopropylcarbamoyl)ethyl 2-[(4-nitrophenyl)sulfanyl]acetate
CID 25162356
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 25163144

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 24687812) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is YOAYHUHLFNEGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c18-14(16-8-12-2-1-7-22-12)9-23-15(19)10-24-13-5-3-11(4-6-13)17(20)21/h3-6,12H,1-2,7-10H2,(H,16,18).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 354.38 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 24687812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).