tert-butyl (2S,3S)-2-ethenyl-3-[(1R)-3-ethoxycarbonyl-1-methylsulfonyloxybut-3-enyl]aziridine-1-carboxylate

C17H27NO7S — CID 71503483

IUPACtert-butyl (2S,3S)-2-ethenyl-3-[(1R)-3-ethoxycarbonyl-1-methylsulfonyloxybut-3-enyl]aziridine-1-carboxylate
SMILESC=C[C@H]1[C@@H]([C@@H](CC(=C)C(=O)OCC)OS(C)(=O)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO7S/c1-8-12-14(18(12)16(20)24-17(4,5)6)13(25-26(7,21)22)10-11(3)15(19)23-9-2/h8,12-14H,1,3,9-10H2,2,4-7H3/t12-,13+,14-,18?/m0/s1
InChIKeyJLOHFVZJQUBUSB-CDJKEZFESA-N
MW389.47 g/mol
LogP2.01
Rot. Bonds8

About tert-butyl (2S,3S)-2-ethenyl-3-[(1R)-3-ethoxycarbonyl-1-methylsulfonyloxybut-3-enyl]aziridine-1-carboxylate

tert-butyl (2S,3S)-2-ethenyl-3-[(1R)-3-ethoxycarbonyl-1-methylsulfonyloxybut-3-enyl]aziridine-1-carboxylate (PubChem CID 71503483) has the molecular formula C17H27NO7S and a molecular weight of 389.47 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-ethenyl-3-[(1R)-3-ethoxycarbonyl-1-methylsulfonyloxybut-3-enyl]aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-ethenyl-3-[(1R)-3-ethoxycarbonyl-1-methylsulfonyloxybut-3-enyl]aziridine-1-carboxylate
PubChem CID71503483
Molecular FormulaC17H27NO7S
Molecular Weight389.47 g/mol
Exact Mass389.15
IUPAC Nametert-butyl (2S,3S)-2-ethenyl-3-[(1R)-3-ethoxycarbonyl-1-methylsulfonyloxybut-3-enyl]aziridine-1-carboxylate
SMILESC=C[C@H]1[C@@H]([C@@H](CC(=C)C(=O)OCC)OS(C)(=O)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO7S/c1-8-12-14(18(12)16(20)24-17(4,5)6)13(25-26(7,21)22)10-11(3)15(19)23-9-2/h8,12-14H,1,3,9-10H2,2,4-7H3/t12-,13+,14-,18?/m0/s1
InChIKeyJLOHFVZJQUBUSB-CDJKEZFESA-N
XLogP2.01
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(1S)-3-ethoxycarbonyl-1-hydroxybut-3-enyl]aziridine-1-carboxylate
CID 71503819
tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate
CID 154612879
1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 59828299
tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate
CID 71512781
tert-butyl (2S,4aS,5S,8aR)-5-ethenyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 177492304
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate
CID 146382617
2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate
CID 129090457
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 23282886
tert-butyl (2S,5R)-2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 67093055
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-ethenyl-3-[(1R)-3-ethoxycarbonyl-1-methylsulfonyloxybut-3-enyl]aziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-ethenyl-3-[(1R)-3-ethoxycarbonyl-1-methylsulfonyloxybut-3-enyl]aziridine-1-carboxylate (CID 71503483) is tert-butyl (2S,3S)-2-ethenyl-3-[(1R)-3-ethoxycarbonyl-1-methylsulfonyloxybut-3-enyl]aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-ethenyl-3-[(1R)-3-ethoxycarbonyl-1-methylsulfonyloxybut-3-enyl]aziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-ethenyl-3-[(1R)-3-ethoxycarbonyl-1-methylsulfonyloxybut-3-enyl]aziridine-1-carboxylate is C=C[C@H]1[C@@H]([C@@H](CC(=C)C(=O)OCC)OS(C)(=O)=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-ethenyl-3-[(1R)-3-ethoxycarbonyl-1-methylsulfonyloxybut-3-enyl]aziridine-1-carboxylate?
The InChIKey is JLOHFVZJQUBUSB-CDJKEZFESA-N. The full InChI is InChI=1S/C17H27NO7S/c1-8-12-14(18(12)16(20)24-17(4,5)6)13(25-26(7,21)22)10-11(3)15(19)23-9-2/h8,12-14H,1,3,9-10H2,2,4-7H3/t12-,13+,14-,18?/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-ethenyl-3-[(1R)-3-ethoxycarbonyl-1-methylsulfonyloxybut-3-enyl]aziridine-1-carboxylate?
tert-butyl (2S,3S)-2-ethenyl-3-[(1R)-3-ethoxycarbonyl-1-methylsulfonyloxybut-3-enyl]aziridine-1-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-ethenyl-3-[(1R)-3-ethoxycarbonyl-1-methylsulfonyloxybut-3-enyl]aziridine-1-carboxylate is sourced from PubChem (CID 71503483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).