tert-butyl 4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidine-1-carboxylate

C26H40N2O4S — CID 11730469

IUPACtert-butyl 4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(=C1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C26H40N2O4S/c1-19(2)33(30,31)24-9-7-21(8-10-24)20(3)22-11-15-27(16-12-22)23-13-17-28(18-14-23)25(29)32-26(4,5)6/h7-10,19,23H,11-18H2,1-6H3
InChIKeyHOTKNBOUXKRXFD-UHFFFAOYSA-N
MW476.68 g/mol
LogP5.14
Rot. Bonds4

About tert-butyl 4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 11730469) has the molecular formula C26H40N2O4S and a molecular weight of 476.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID11730469
Molecular FormulaC26H40N2O4S
Molecular Weight476.68 g/mol
Exact Mass476.27
IUPAC Nametert-butyl 4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(=C1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C26H40N2O4S/c1-19(2)33(30,31)24-9-7-21(8-10-24)20(3)22-11-15-27(16-12-22)23-13-17-28(18-14-23)25(29)32-26(4,5)6/h7-10,19,23H,11-18H2,1-6H3
InChIKeyHOTKNBOUXKRXFD-UHFFFAOYSA-N
XLogP5.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 155162949
6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
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tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
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tert-butyl 4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidine-1-carboxylate
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tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860
tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidine-1-carboxylate (CID 11730469) is tert-butyl 4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidine-1-carboxylate is CC(=C1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1)c1ccc(S(=O)(=O)C(C)C)cc1.
What is the InChIKey of tert-butyl 4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is HOTKNBOUXKRXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O4S/c1-19(2)33(30,31)24-9-7-21(8-10-24)20(3)22-11-15-27(16-12-22)23-13-17-28(18-14-23)25(29)32-26(4,5)6/h7-10,19,23H,11-18H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 476.68 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1-(4-propan-2-ylsulfonylphenyl)ethylidene]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11730469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).