methyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate

C18H19NO4S — CID 10831373

IUPACmethyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-12-4-10-15(11-5-12)24(21)19-16(17(19)18(20)23-3)13-6-8-14(22-2)9-7-13/h4-11,16-17H,1-3H3/t16-,17-,19?,24-/m0/s1
InChIKeyQDKUWDVOBBYUEI-HMHWLQQZSA-N
MW345.42 g/mol
LogP2.62
Rot. Bonds5

About methyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate

methyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate (PubChem CID 10831373) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate
PubChem CID10831373
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-12-4-10-15(11-5-12)24(21)19-16(17(19)18(20)23-3)13-6-8-14(22-2)9-7-13/h4-11,16-17H,1-3H3/t16-,17-,19?,24-/m0/s1
InChIKeyQDKUWDVOBBYUEI-HMHWLQQZSA-N
XLogP2.62
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate
CID 100991710
tert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 100991718
dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate
CID 15349099
methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate
CID 19067230
methyl (4R,5R)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10087686
methyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate
CID 102297117
methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate
CID 101422314
N-(4-methoxyphenyl)-2-[(4-methylphenyl)methylamino]acetamide
CID 19164026
1-(113C)methoxy-4-methylbenzene
CID 166176950
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
1-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)azetidin-2-one
CID 75219177
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate (CID 10831373) is methyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate is COC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate?
The InChIKey is QDKUWDVOBBYUEI-HMHWLQQZSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12-4-10-15(11-5-12)24(21)19-16(17(19)18(20)23-3)13-6-8-14(22-2)9-7-13/h4-11,16-17H,1-3H3/t16-,17-,19?,24-/m0/s1.
What are the key properties of methyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate?
methyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate is sourced from PubChem (CID 10831373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).