tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate

C26H42N4O4S — CID 15949295

IUPACtert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCN2CCN(c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)CC1
InChIInChI=1S/C26H42N4O4S/c1-26(2,3)34-25(31)29-16-11-22(12-17-29)10-15-27-18-20-28(21-19-27)23-6-8-24(9-7-23)35(32,33)30-13-4-5-14-30/h6-9,22H,4-5,10-21H2,1-3H3
InChIKeyBKNQRBVICNOLTL-UHFFFAOYSA-N
MW506.71 g/mol
LogP3.63
Rot. Bonds6

About tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 15949295) has the molecular formula C26H42N4O4S and a molecular weight of 506.71 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID15949295
Molecular FormulaC26H42N4O4S
Molecular Weight506.71 g/mol
Exact Mass506.29
IUPAC Nametert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCN2CCN(c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)CC1
InChIInChI=1S/C26H42N4O4S/c1-26(2,3)34-25(31)29-16-11-22(12-17-29)10-15-27-18-20-28(21-19-27)23-6-8-24(9-7-23)35(32,33)30-13-4-5-14-30/h6-9,22H,4-5,10-21H2,1-3H3
InChIKeyBKNQRBVICNOLTL-UHFFFAOYSA-N
XLogP3.63
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.71
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949000
tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 143388346
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602801
tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602854
tert-butyl 4-[2-[4-(4-methylsulfonylphenyl)-2-oxopiperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949571
tert-butyl 4-[1-[4-(dimethylsulfamoyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178971
tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate
CID 142200925
tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989216
tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
[4-[4-[2-[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 143388321

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate (CID 15949295) is tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCN2CCN(c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is BKNQRBVICNOLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O4S/c1-26(2,3)34-25(31)29-16-11-22(12-17-29)10-15-27-18-20-28(21-19-27)23-6-8-24(9-7-23)35(32,33)30-13-4-5-14-30/h6-9,22H,4-5,10-21H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 506.71 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 15949295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).