ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate

C20H16N2O5 — CID 45113585

IUPACethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O5/c1-2-27-19(24)20(12-21)16(14-9-6-10-15(11-14)22(25)26)17(20)18(23)13-7-4-3-5-8-13/h3-11,16-17H,2H2,1H3/t16-,17+,20-/m1/s1
InChIKeyUDAKXFAMUHUUIP-FUHIMQAGSA-N
MW364.36 g/mol
LogP3.26
Rot. Bonds6

About ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate

ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate (PubChem CID 45113585) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate
PubChem CID45113585
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Nameethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O5/c1-2-27-19(24)20(12-21)16(14-9-6-10-15(11-14)22(25)26)17(20)18(23)13-7-4-3-5-8-13/h3-11,16-17H,2H2,1H3/t16-,17+,20-/m1/s1
InChIKeyUDAKXFAMUHUUIP-FUHIMQAGSA-N
XLogP3.26
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
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

ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324
ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate
CID 124723949
diethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate
CID 141275279
cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile
CID 11449929
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009
4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide
CID 21142478
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 11230992
ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate
CID 5255000
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
diethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 54155695

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate (CID 45113585) is ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(C#N)[C@H](C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate?
The InChIKey is UDAKXFAMUHUUIP-FUHIMQAGSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-2-27-19(24)20(12-21)16(14-9-6-10-15(11-14)22(25)26)17(20)18(23)13-7-4-3-5-8-13/h3-11,16-17H,2H2,1H3/t16-,17+,20-/m1/s1.
What are the key properties of ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate?
ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate has a molecular weight of 364.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 45113585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).