ethyl 4-[3-nitro-2-[(oxolan-2-ylmethylamino)methyl]phenyl]benzoate

C21H24N2O5 — CID 138970828

IUPACethyl 4-[3-nitro-2-[(oxolan-2-ylmethylamino)methyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2CNCC2CCCO2)cc1
InChIInChI=1S/C21H24N2O5/c1-2-27-21(24)16-10-8-15(9-11-16)18-6-3-7-20(23(25)26)19(18)14-22-13-17-5-4-12-28-17/h3,6-11,17,22H,2,4-5,12-14H2,1H3
InChIKeyNVJUGHPPRMMTQA-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.71
Rot. Bonds8

About ethyl 4-[3-nitro-2-[(oxolan-2-ylmethylamino)methyl]phenyl]benzoate

ethyl 4-[3-nitro-2-[(oxolan-2-ylmethylamino)methyl]phenyl]benzoate (PubChem CID 138970828) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 4-[3-nitro-2-[(oxolan-2-ylmethylamino)methyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-nitro-2-[(oxolan-2-ylmethylamino)methyl]phenyl]benzoate
PubChem CID138970828
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Nameethyl 4-[3-nitro-2-[(oxolan-2-ylmethylamino)methyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2CNCC2CCCO2)cc1
InChIInChI=1S/C21H24N2O5/c1-2-27-21(24)16-10-8-15(9-11-16)18-6-3-7-20(23(25)26)19(18)14-22-13-17-5-4-12-28-17/h3,6-11,17,22H,2,4-5,12-14H2,1H3
InChIKeyNVJUGHPPRMMTQA-UHFFFAOYSA-N
XLogP3.71
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
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

2-nitro-6-[(oxolan-2-ylmethylamino)methyl]benzoic acid
CID 103234743
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 63063831
2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol
CID 45093757
ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate
CID 3442422
2-(2-nitrophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 2874725
methyl 4-[5-[[[(2S)-oxolan-2-yl]methylamino]methyl]furan-2-yl]benzoate
CID 8636615
ethyl 4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]benzoate
CID 72707482
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
ethyl 4-[2-[(2R)-oxolan-2-yl]ethylsulfamoyl]benzoate
CID 94814688
2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 35289468
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-chloro-3-nitrobenzoate
CID 2622287

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-nitro-2-[(oxolan-2-ylmethylamino)methyl]phenyl]benzoate?
The IUPAC name of ethyl 4-[3-nitro-2-[(oxolan-2-ylmethylamino)methyl]phenyl]benzoate (CID 138970828) is ethyl 4-[3-nitro-2-[(oxolan-2-ylmethylamino)methyl]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[3-nitro-2-[(oxolan-2-ylmethylamino)methyl]phenyl]benzoate?
The canonical SMILES for ethyl 4-[3-nitro-2-[(oxolan-2-ylmethylamino)methyl]phenyl]benzoate is CCOC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2CNCC2CCCO2)cc1.
What is the InChIKey of ethyl 4-[3-nitro-2-[(oxolan-2-ylmethylamino)methyl]phenyl]benzoate?
The InChIKey is NVJUGHPPRMMTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-2-27-21(24)16-10-8-15(9-11-16)18-6-3-7-20(23(25)26)19(18)14-22-13-17-5-4-12-28-17/h3,6-11,17,22H,2,4-5,12-14H2,1H3.
What are the key properties of ethyl 4-[3-nitro-2-[(oxolan-2-ylmethylamino)methyl]phenyl]benzoate?
ethyl 4-[3-nitro-2-[(oxolan-2-ylmethylamino)methyl]phenyl]benzoate has a molecular weight of 384.43 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-nitro-2-[(oxolan-2-ylmethylamino)methyl]phenyl]benzoate is sourced from PubChem (CID 138970828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).