tert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate

C22H40N2O4S — CID 142200983

IUPACtert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate
SMILESC=CCCS(=O)(=O)N1CCC(CCCC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C22H40N2O4S/c1-5-6-18-29(26,27)24-16-12-20(13-17-24)9-7-8-19-10-14-23(15-11-19)21(25)28-22(2,3)4/h5,19-20H,1,6-18H2,2-4H3
InChIKeyFVECMBOOXLMIBC-UHFFFAOYSA-N
MW428.64 g/mol
LogP4.42
Rot. Bonds8

About tert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate

tert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate (PubChem CID 142200983) has the molecular formula C22H40N2O4S and a molecular weight of 428.64 g/mol. Its IUPAC name is tert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate
PubChem CID142200983
Molecular FormulaC22H40N2O4S
Molecular Weight428.64 g/mol
Exact Mass428.27
IUPAC Nametert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate
SMILESC=CCCS(=O)(=O)N1CCC(CCCC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C22H40N2O4S/c1-5-6-18-29(26,27)24-16-12-20(13-17-24)9-7-8-19-10-14-23(15-11-19)21(25)28-22(2,3)4/h5,19-20H,1,6-18H2,2-4H3
InChIKeyFVECMBOOXLMIBC-UHFFFAOYSA-N
XLogP4.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066
tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate
CID 142200925
tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 160709457
tert-butyl 4-(2-methylbut-3-enyl)piperidine-1-carboxylate
CID 142324969
tert-butyl (3R)-3-but-3-enylpiperidine-1-carboxylate
CID 124585421
tert-butyl 4-[(4Z)-4-amino-4-hydroxyiminobutyl]piperidine-1-carboxylate
CID 167508378
tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate
CID 170900277
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 3-(4-hydroxypent-4-enyl)pyrrolidine-1-carboxylate
CID 70323559
tert-butyl (3S)-3-pent-4-enoylpyrrolidine-1-carboxylate
CID 165468774
tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate
CID 146425628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate (CID 142200983) is tert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate is C=CCCS(=O)(=O)N1CCC(CCCC2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate?
The InChIKey is FVECMBOOXLMIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O4S/c1-5-6-18-29(26,27)24-16-12-20(13-17-24)9-7-8-19-10-14-23(15-11-19)21(25)28-22(2,3)4/h5,19-20H,1,6-18H2,2-4H3.
What are the key properties of tert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate has a molecular weight of 428.64 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 142200983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).