ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate

C15H21NO3S — CID 53495328

IUPACethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)N1[S@@](=O)C(C)(C)C
InChIInChI=1S/C15H21NO3S/c1-5-19-14(17)13-12(11-9-7-6-8-10-11)16(13)20(18)15(2,3)4/h6-10,12-13H,5H2,1-4H3/t12-,13-,16?,20-/m0/s1
InChIKeyRHNDKTPAOKXOHK-QFVVXOCBSA-N
MW295.40 g/mol
LogP2.44
Rot. Bonds4

About ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate

ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate (PubChem CID 53495328) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate
PubChem CID53495328
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Nameethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)N1[S@@](=O)C(C)(C)C
InChIInChI=1S/C15H21NO3S/c1-5-19-14(17)13-12(11-9-7-6-8-10-11)16(13)20(18)15(2,3)4/h6-10,12-13H,5H2,1-4H3/t12-,13-,16?,20-/m0/s1
InChIKeyRHNDKTPAOKXOHK-QFVVXOCBSA-N
XLogP2.44
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
CID 11808800
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
CID 154016162
ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate
CID 53495470
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
CID 154016159
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 140858574
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
CID 11739857
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857365

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate (CID 53495328) is ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccccc2)N1[S@@](=O)C(C)(C)C.
What is the InChIKey of ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate?
The InChIKey is RHNDKTPAOKXOHK-QFVVXOCBSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-5-19-14(17)13-12(11-9-7-6-8-10-11)16(13)20(18)15(2,3)4/h6-10,12-13H,5H2,1-4H3/t12-,13-,16?,20-/m0/s1.
What are the key properties of ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate?
ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate has a molecular weight of 295.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 53495328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).