(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide

C15H20N2O6S — CID 26007694

IUPAC(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide
SMILESCCN(C(=O)[C@@H](C)Oc1ccccc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O6S/c1-3-16(12-8-9-24(21,22)10-12)15(18)11(2)23-14-7-5-4-6-13(14)17(19)20/h4-7,11-12H,3,8-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyYGLRJMQMYUFHGD-VXGBXAGGSA-N
MW356.40 g/mol
LogP1.40
Rot. Bonds6

About (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide

(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide (PubChem CID 26007694) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide
PubChem CID26007694
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Name(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide
SMILESCCN(C(=O)[C@@H](C)Oc1ccccc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O6S/c1-3-16(12-8-9-24(21,22)10-12)15(18)11(2)23-14-7-5-4-6-13(14)17(19)20/h4-7,11-12H,3,8-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyYGLRJMQMYUFHGD-VXGBXAGGSA-N
XLogP1.40
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide
CID 26007696
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 26004596
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18284288
N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 3361975
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenoxy)acetamide
CID 7560807
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 46629454
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 18817879
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735854
N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3813701
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(3-methoxypropyl)propanamide
CID 71942674
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 3344644
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 (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide?
The IUPAC name of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide (CID 26007694) is (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide.
What is the SMILES notation for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide?
The canonical SMILES for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide is CCN(C(=O)[C@@H](C)Oc1ccccc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide?
The InChIKey is YGLRJMQMYUFHGD-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-3-16(12-8-9-24(21,22)10-12)15(18)11(2)23-14-7-5-4-6-13(14)17(19)20/h4-7,11-12H,3,8-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide?
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide has a molecular weight of 356.40 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide is sourced from PubChem (CID 26007694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).