[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate

C15H19N3O6 — CID 8808226

IUPAC[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
SMILESO=C(COC(=O)[C@H]1CCCO1)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N3O6/c19-14(10-24-15(20)13-2-1-9-23-13)17-8-7-16-11-3-5-12(6-4-11)18(21)22/h3-6,13,16H,1-2,7-10H2,(H,17,19)/t13-/m1/s1
InChIKeyHIRWABOBFVDXDO-CYBMUJFWSA-N
MW337.33 g/mol
LogP0.85
Rot. Bonds8

About [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate

[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate (PubChem CID 8808226) has the molecular formula C15H19N3O6 and a molecular weight of 337.33 g/mol. Its IUPAC name is [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
PubChem CID8808226
Molecular FormulaC15H19N3O6
Molecular Weight337.33 g/mol
Exact Mass337.13
IUPAC Name[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
SMILESO=C(COC(=O)[C@H]1CCCO1)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N3O6/c19-14(10-24-15(20)13-2-1-9-23-13)17-8-7-16-11-3-5-12(6-4-11)18(21)22/h3-6,13,16H,1-2,7-10H2,(H,17,19)/t13-/m1/s1
InChIKeyHIRWABOBFVDXDO-CYBMUJFWSA-N
XLogP0.85
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 9017889
N-[2-(4-nitrophenyl)ethyl]oxolane-2-carboxamide
CID 110294429
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203381
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate
CID 78625388
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203070
[2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 8020396
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013925
[(2S)-oxolan-2-yl]methyl N-(4-nitrophenyl)carbamate
CID 7126263
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808206
[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate
CID 725051
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8887436
(4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate
CID 21253099

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate?
The IUPAC name of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate (CID 8808226) is [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate.
What is the SMILES notation for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate?
The canonical SMILES for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate is O=C(COC(=O)[C@H]1CCCO1)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate?
The InChIKey is HIRWABOBFVDXDO-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19N3O6/c19-14(10-24-15(20)13-2-1-9-23-13)17-8-7-16-11-3-5-12(6-4-11)18(21)22/h3-6,13,16H,1-2,7-10H2,(H,17,19)/t13-/m1/s1.
What are the key properties of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate?
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate has a molecular weight of 337.33 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate is sourced from PubChem (CID 8808226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).