(2R,3R)-2-diethoxyphosphoryl-1-(4-methylphenyl)sulfinyl-3-(3-nitrophenyl)aziridine

C19H23N2O6PS — CID 101014868

IUPAC(2R,3R)-2-diethoxyphosphoryl-1-(4-methylphenyl)sulfinyl-3-(3-nitrophenyl)aziridine
SMILESCCOP(=O)(OCC)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)N1S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23N2O6PS/c1-4-26-28(24,27-5-2)19-18(15-7-6-8-16(13-15)21(22)23)20(19)29(25)17-11-9-14(3)10-12-17/h6-13,18-19H,4-5H2,1-3H3/t18-,19-,20?,29?/m1/s1
InChIKeyMELVBJKOMXDHGI-QQLUBOKKSA-N
MW438.44 g/mol
LogP4.57
Rot. Bonds9

About (2R,3R)-2-diethoxyphosphoryl-1-(4-methylphenyl)sulfinyl-3-(3-nitrophenyl)aziridine

(2R,3R)-2-diethoxyphosphoryl-1-(4-methylphenyl)sulfinyl-3-(3-nitrophenyl)aziridine (PubChem CID 101014868) has the molecular formula C19H23N2O6PS and a molecular weight of 438.44 g/mol. Its IUPAC name is (2R,3R)-2-diethoxyphosphoryl-1-(4-methylphenyl)sulfinyl-3-(3-nitrophenyl)aziridine.

Molecular Properties

Compound Name(2R,3R)-2-diethoxyphosphoryl-1-(4-methylphenyl)sulfinyl-3-(3-nitrophenyl)aziridine
PubChem CID101014868
Molecular FormulaC19H23N2O6PS
Molecular Weight438.44 g/mol
Exact Mass438.10
IUPAC Name(2R,3R)-2-diethoxyphosphoryl-1-(4-methylphenyl)sulfinyl-3-(3-nitrophenyl)aziridine
SMILESCCOP(=O)(OCC)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)N1S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23N2O6PS/c1-4-26-28(24,27-5-2)19-18(15-7-6-8-16(13-15)21(22)23)20(19)29(25)17-11-9-14(3)10-12-17/h6-13,18-19H,4-5H2,1-3H3/t18-,19-,20?,29?/m1/s1
InChIKeyMELVBJKOMXDHGI-QQLUBOKKSA-N
XLogP4.57
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.57
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7529727
1-diethoxyphosphoryl-3-nitrobenzene
CID 11737034
diethyl (3-nitrophenyl) phosphate
CID 521179
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372
3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
CID 57041012
dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 24774527
1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene
CID 57407498
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009
tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12964596
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
(2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine
CID 15473727
methyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate
CID 10721509

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-diethoxyphosphoryl-1-(4-methylphenyl)sulfinyl-3-(3-nitrophenyl)aziridine?
The IUPAC name of (2R,3R)-2-diethoxyphosphoryl-1-(4-methylphenyl)sulfinyl-3-(3-nitrophenyl)aziridine (CID 101014868) is (2R,3R)-2-diethoxyphosphoryl-1-(4-methylphenyl)sulfinyl-3-(3-nitrophenyl)aziridine.
What is the SMILES notation for (2R,3R)-2-diethoxyphosphoryl-1-(4-methylphenyl)sulfinyl-3-(3-nitrophenyl)aziridine?
The canonical SMILES for (2R,3R)-2-diethoxyphosphoryl-1-(4-methylphenyl)sulfinyl-3-(3-nitrophenyl)aziridine is CCOP(=O)(OCC)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)N1S(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3R)-2-diethoxyphosphoryl-1-(4-methylphenyl)sulfinyl-3-(3-nitrophenyl)aziridine?
The InChIKey is MELVBJKOMXDHGI-QQLUBOKKSA-N. The full InChI is InChI=1S/C19H23N2O6PS/c1-4-26-28(24,27-5-2)19-18(15-7-6-8-16(13-15)21(22)23)20(19)29(25)17-11-9-14(3)10-12-17/h6-13,18-19H,4-5H2,1-3H3/t18-,19-,20?,29?/m1/s1.
What are the key properties of (2R,3R)-2-diethoxyphosphoryl-1-(4-methylphenyl)sulfinyl-3-(3-nitrophenyl)aziridine?
(2R,3R)-2-diethoxyphosphoryl-1-(4-methylphenyl)sulfinyl-3-(3-nitrophenyl)aziridine has a molecular weight of 438.44 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-diethoxyphosphoryl-1-(4-methylphenyl)sulfinyl-3-(3-nitrophenyl)aziridine is sourced from PubChem (CID 101014868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).