[(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate

C13H15NO5 — CID 132582425

IUPAC[(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate
SMILESCCC[C@@H]1O[C@H]1COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO5/c1-2-3-11-12(19-11)8-18-13(15)9-4-6-10(7-5-9)14(16)17/h4-7,11-12H,2-3,8H2,1H3/t11-,12-/m0/s1
InChIKeyGYDWOWQXLMRKCG-RYUDHWBXSA-N
MW265.26 g/mol
LogP2.32
Rot. Bonds6

About [(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate

[(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate (PubChem CID 132582425) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is [(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate
PubChem CID132582425
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name[(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate
SMILESCCC[C@@H]1O[C@H]1COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO5/c1-2-3-11-12(19-11)8-18-13(15)9-4-6-10(7-5-9)14(16)17/h4-7,11-12H,2-3,8H2,1H3/t11-,12-/m0/s1
InChIKeyGYDWOWQXLMRKCG-RYUDHWBXSA-N
XLogP2.32
TPSA81.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclopent-3-en-1-ylmethyl 4-nitrobenzoate
CID 67395687
[(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 118688640
[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate
CID 54123853
2-oxobutyl 4-nitrobenzoate
CID 121296257
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
2-butoxyethyl 4-nitrobenzoate
CID 3018330
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
acetyloxymethyl 4-nitrobenzoate
CID 141015778
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl 4-chlorobenzoate
CID 175563766
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate
CID 122219989
[(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate
CID 163240154

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate (CID 132582425) is [(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate is CCC[C@@H]1O[C@H]1COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate?
The InChIKey is GYDWOWQXLMRKCG-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H15NO5/c1-2-3-11-12(19-11)8-18-13(15)9-4-6-10(7-5-9)14(16)17/h4-7,11-12H,2-3,8H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate?
[(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate has a molecular weight of 265.26 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 132582425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).