[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate

C16H13NO6 — CID 57236500

IUPAC[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc([C@@H]2O[C@H]2CO)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO6/c18-9-14-15(23-14)10-3-7-13(8-4-10)22-16(19)11-1-5-12(6-2-11)17(20)21/h1-8,14-15,18H,9H2/t14-,15-/m0/s1
InChIKeyLPEOQGIWOXCYDY-GJZGRUSLSA-N
MW315.28 g/mol
LogP2.25
Rot. Bonds5

About [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate

[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate (PubChem CID 57236500) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate
PubChem CID57236500
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc([C@@H]2O[C@H]2CO)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO6/c18-9-14-15(23-14)10-3-7-13(8-4-10)22-16(19)11-1-5-12(6-2-11)17(20)21/h1-8,14-15,18H,9H2/t14-,15-/m0/s1
InChIKeyLPEOQGIWOXCYDY-GJZGRUSLSA-N
XLogP2.25
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.25
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
CID 15678237
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
guanidine;(4-nitrophenyl) benzoate
CID 68771606
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
furan-3-yl 4-nitrobenzoate
CID 140815921
[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
CID 23822226
(2R,4S)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7280907
(2S,4R)-2-[4-(4-nitrobenzoyl)oxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 7280906
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113
(4-nitrophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068339

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate (CID 57236500) is [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate is O=C(Oc1ccc([C@@H]2O[C@H]2CO)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate?
The InChIKey is LPEOQGIWOXCYDY-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H13NO6/c18-9-14-15(23-14)10-3-7-13(8-4-10)22-16(19)11-1-5-12(6-2-11)17(20)21/h1-8,14-15,18H,9H2/t14-,15-/m0/s1.
What are the key properties of [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate?
[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate has a molecular weight of 315.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 57236500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).