tert-butyl 2-[2-acetyloxy-3-(benzenesulfonyl)but-3-enyl]piperidine-1-carboxylate

C22H31NO6S — CID 16744843

IUPACtert-butyl 2-[2-acetyloxy-3-(benzenesulfonyl)but-3-enyl]piperidine-1-carboxylate
SMILESC=C(C(CC1CCCCN1C(=O)OC(C)(C)C)OC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H31NO6S/c1-16(30(26,27)19-12-7-6-8-13-19)20(28-17(2)24)15-18-11-9-10-14-23(18)21(25)29-22(3,4)5/h6-8,12-13,18,20H,1,9-11,14-15H2,2-5H3
InChIKeyLTAHOOUDPXJVLR-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.09
Rot. Bonds6

About tert-butyl 2-[2-acetyloxy-3-(benzenesulfonyl)but-3-enyl]piperidine-1-carboxylate

tert-butyl 2-[2-acetyloxy-3-(benzenesulfonyl)but-3-enyl]piperidine-1-carboxylate (PubChem CID 16744843) has the molecular formula C22H31NO6S and a molecular weight of 437.56 g/mol. Its IUPAC name is tert-butyl 2-[2-acetyloxy-3-(benzenesulfonyl)but-3-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-acetyloxy-3-(benzenesulfonyl)but-3-enyl]piperidine-1-carboxylate
PubChem CID16744843
Molecular FormulaC22H31NO6S
Molecular Weight437.56 g/mol
Exact Mass437.19
IUPAC Nametert-butyl 2-[2-acetyloxy-3-(benzenesulfonyl)but-3-enyl]piperidine-1-carboxylate
SMILESC=C(C(CC1CCCCN1C(=O)OC(C)(C)C)OC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H31NO6S/c1-16(30(26,27)19-12-7-6-8-13-19)20(28-17(2)24)15-18-11-9-10-14-23(18)21(25)29-22(3,4)5/h6-8,12-13,18,20H,1,9-11,14-15H2,2-5H3
InChIKeyLTAHOOUDPXJVLR-UHFFFAOYSA-N
XLogP4.09
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
CID 16744456
tert-butyl (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11197513
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 98057049
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl 2-[(benzylideneamino)methyl]piperidine-1-carboxylate
CID 146680133
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl 2-(2-aminopropyl)piperidine-1-carboxylate
CID 79549369
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidine-1-carboxylate
CID 175712806
tert-butyl 2-[2-(hydroxyamino)propyl]piperidine-1-carboxylate
CID 82687309
tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate
CID 77223503

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-acetyloxy-3-(benzenesulfonyl)but-3-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-acetyloxy-3-(benzenesulfonyl)but-3-enyl]piperidine-1-carboxylate (CID 16744843) is tert-butyl 2-[2-acetyloxy-3-(benzenesulfonyl)but-3-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-acetyloxy-3-(benzenesulfonyl)but-3-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-acetyloxy-3-(benzenesulfonyl)but-3-enyl]piperidine-1-carboxylate is C=C(C(CC1CCCCN1C(=O)OC(C)(C)C)OC(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-[2-acetyloxy-3-(benzenesulfonyl)but-3-enyl]piperidine-1-carboxylate?
The InChIKey is LTAHOOUDPXJVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO6S/c1-16(30(26,27)19-12-7-6-8-13-19)20(28-17(2)24)15-18-11-9-10-14-23(18)21(25)29-22(3,4)5/h6-8,12-13,18,20H,1,9-11,14-15H2,2-5H3.
What are the key properties of tert-butyl 2-[2-acetyloxy-3-(benzenesulfonyl)but-3-enyl]piperidine-1-carboxylate?
tert-butyl 2-[2-acetyloxy-3-(benzenesulfonyl)but-3-enyl]piperidine-1-carboxylate has a molecular weight of 437.56 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-acetyloxy-3-(benzenesulfonyl)but-3-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 16744843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).