ethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate

C15H20N2O4 — CID 134985601

IUPACethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate
SMILESCCCCN1[C@@H](C(=O)OCC)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O4/c1-3-5-10-16-13(14(16)15(18)21-4-2)11-6-8-12(9-7-11)17(19)20/h6-9,13-14H,3-5,10H2,1-2H3/t13-,14+,16?/m0/s1
InChIKeyHCLKRHBJPVWFHT-NNKZFNQJSA-N
MW292.34 g/mol
LogP2.68
Rot. Bonds7

About ethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate

ethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate (PubChem CID 134985601) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate
PubChem CID134985601
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate
SMILESCCCCN1[C@@H](C(=O)OCC)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O4/c1-3-5-10-16-13(14(16)15(18)21-4-2)11-6-8-12(9-7-11)17(19)20/h6-9,13-14H,3-5,10H2,1-2H3/t13-,14+,16?/m0/s1
InChIKeyHCLKRHBJPVWFHT-NNKZFNQJSA-N
XLogP2.68
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.68
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 1-butyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17229424
ethyl (6S)-3-butyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955023
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7381056
ethyl (2R,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000704
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 20712939
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501175
ethyl 4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate
CID 101100111

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate (CID 134985601) is ethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate is CCCCN1[C@@H](C(=O)OCC)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate?
The InChIKey is HCLKRHBJPVWFHT-NNKZFNQJSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-5-10-16-13(14(16)15(18)21-4-2)11-6-8-12(9-7-11)17(19)20/h6-9,13-14H,3-5,10H2,1-2H3/t13-,14+,16?/m0/s1.
What are the key properties of ethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate?
ethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate is sourced from PubChem (CID 134985601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).