ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate

C11H11NO5 — CID 101247009

IUPACethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5/c1-2-16-11(13)10-9(17-10)7-4-3-5-8(6-7)12(14)15/h3-6,9-10H,2H2,1H3/t9-,10-/m1/s1
InChIKeyROVYIVOIGZLKNC-NXEZZACHSA-N
MW237.21 g/mol
LogP1.60
Rot. Bonds4

About ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate

ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate (PubChem CID 101247009) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
PubChem CID101247009
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Nameethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5/c1-2-16-11(13)10-9(17-10)7-4-3-5-8(6-7)12(14)15/h3-6,9-10H,2H2,1H3/t9-,10-/m1/s1
InChIKeyROVYIVOIGZLKNC-NXEZZACHSA-N
XLogP1.60
TPSA81.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.60
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

ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 1308087
[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 11230992
ethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000641
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate
CID 10596116
diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 3995516
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7529727
(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
CID 14468067
diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate
CID 139068029

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate (CID 101247009) is ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate is CCOC(=O)[C@@H]1O[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate?
The InChIKey is ROVYIVOIGZLKNC-NXEZZACHSA-N. The full InChI is InChI=1S/C11H11NO5/c1-2-16-11(13)10-9(17-10)7-4-3-5-8(6-7)12(14)15/h3-6,9-10H,2H2,1H3/t9-,10-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate?
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate has a molecular weight of 237.21 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate is sourced from PubChem (CID 101247009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).