3,4-diethyl-3-(3-methoxy-3-oxoprop-1-enyl)-1-(4-nitrophenyl)sulfonylazetidine-2,2-dicarboxylic acid

C19H22N2O10S — CID 175548093

IUPAC3,4-diethyl-3-(3-methoxy-3-oxoprop-1-enyl)-1-(4-nitrophenyl)sulfonylazetidine-2,2-dicarboxylic acid
SMILESCCC1N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(C(=O)O)(C(=O)O)C1(C=CC(=O)OC)CC
InChIInChI=1S/C19H22N2O10S/c1-4-14-18(5-2,11-10-15(22)31-3)19(16(23)24,17(25)26)20(14)32(29,30)13-8-6-12(7-9-13)21(27)28/h6-11,14H,4-5H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyFXNCLZQXQHUKAB-UHFFFAOYSA-N
MW470.46 g/mol
LogP1.41
Rot. Bonds9

About 3,4-diethyl-3-(3-methoxy-3-oxoprop-1-enyl)-1-(4-nitrophenyl)sulfonylazetidine-2,2-dicarboxylic acid

3,4-diethyl-3-(3-methoxy-3-oxoprop-1-enyl)-1-(4-nitrophenyl)sulfonylazetidine-2,2-dicarboxylic acid (PubChem CID 175548093) has the molecular formula C19H22N2O10S and a molecular weight of 470.46 g/mol. Its IUPAC name is 3,4-diethyl-3-(3-methoxy-3-oxoprop-1-enyl)-1-(4-nitrophenyl)sulfonylazetidine-2,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4-diethyl-3-(3-methoxy-3-oxoprop-1-enyl)-1-(4-nitrophenyl)sulfonylazetidine-2,2-dicarboxylic acid
PubChem CID175548093
Molecular FormulaC19H22N2O10S
Molecular Weight470.46 g/mol
Exact Mass470.10
IUPAC Name3,4-diethyl-3-(3-methoxy-3-oxoprop-1-enyl)-1-(4-nitrophenyl)sulfonylazetidine-2,2-dicarboxylic acid
SMILESCCC1N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(C(=O)O)(C(=O)O)C1(C=CC(=O)OC)CC
InChIInChI=1S/C19H22N2O10S/c1-4-14-18(5-2,11-10-15(22)31-3)19(16(23)24,17(25)26)20(14)32(29,30)13-8-6-12(7-9-13)21(27)28/h6-11,14H,4-5H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyFXNCLZQXQHUKAB-UHFFFAOYSA-N
XLogP1.41
TPSA181.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate
CID 102155324
prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 42598678
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324
ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 140882354
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide
CID 102025765
[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
CID 102353451
1-(4-nitrophenyl)sulfonyl-N-propylpiperidine-2-carboxamide
CID 42949047
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105454
(4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate
CID 143782426
ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 102032254

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-3-(3-methoxy-3-oxoprop-1-enyl)-1-(4-nitrophenyl)sulfonylazetidine-2,2-dicarboxylic acid?
The IUPAC name of 3,4-diethyl-3-(3-methoxy-3-oxoprop-1-enyl)-1-(4-nitrophenyl)sulfonylazetidine-2,2-dicarboxylic acid (CID 175548093) is 3,4-diethyl-3-(3-methoxy-3-oxoprop-1-enyl)-1-(4-nitrophenyl)sulfonylazetidine-2,2-dicarboxylic acid.
What is the SMILES notation for 3,4-diethyl-3-(3-methoxy-3-oxoprop-1-enyl)-1-(4-nitrophenyl)sulfonylazetidine-2,2-dicarboxylic acid?
The canonical SMILES for 3,4-diethyl-3-(3-methoxy-3-oxoprop-1-enyl)-1-(4-nitrophenyl)sulfonylazetidine-2,2-dicarboxylic acid is CCC1N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(C(=O)O)(C(=O)O)C1(C=CC(=O)OC)CC.
What is the InChIKey of 3,4-diethyl-3-(3-methoxy-3-oxoprop-1-enyl)-1-(4-nitrophenyl)sulfonylazetidine-2,2-dicarboxylic acid?
The InChIKey is FXNCLZQXQHUKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O10S/c1-4-14-18(5-2,11-10-15(22)31-3)19(16(23)24,17(25)26)20(14)32(29,30)13-8-6-12(7-9-13)21(27)28/h6-11,14H,4-5H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3,4-diethyl-3-(3-methoxy-3-oxoprop-1-enyl)-1-(4-nitrophenyl)sulfonylazetidine-2,2-dicarboxylic acid?
3,4-diethyl-3-(3-methoxy-3-oxoprop-1-enyl)-1-(4-nitrophenyl)sulfonylazetidine-2,2-dicarboxylic acid has a molecular weight of 470.46 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-3-(3-methoxy-3-oxoprop-1-enyl)-1-(4-nitrophenyl)sulfonylazetidine-2,2-dicarboxylic acid is sourced from PubChem (CID 175548093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).