tert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate

C20H27N3O4S — CID 146372913

IUPACtert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C20H27N3O4S/c1-20(2,3)27-19(24)22-13-18(14-22)28(25,26)23-10-8-17(9-11-23)16-6-4-15(12-21)5-7-16/h4-7,17-18H,8-11,13-14H2,1-3H3
InChIKeyWHYNLAPKQJPPMY-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate

tert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate (PubChem CID 146372913) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is tert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
PubChem CID146372913
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Nametert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C20H27N3O4S/c1-20(2,3)27-19(24)22-13-18(14-22)28(25,26)23-10-8-17(9-11-23)16-6-4-15(12-21)5-7-16/h4-7,17-18H,8-11,13-14H2,1-3H3
InChIKeyWHYNLAPKQJPPMY-UHFFFAOYSA-N
XLogP2.69
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 22492960
tert-butyl (3R,5R)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate
CID 134541078
tert-butyl (3S,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate
CID 134541368
tert-butyl (3R,5S)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate
CID 134552979
tert-butyl (3S,5R)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate
CID 134552980
Tert-butyl 3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate
CID 139462986
tert-butyl (5R)-3-(4-fluorophenyl)-5-sulfamoylpiperidine-1-carboxylate
CID 139472851
Tert-butyl 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146373088
Tert-butyl 3-[(4-cyanophenyl)methyl]piperidine-1-carboxylate
CID 145865686
tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56587042
Tert-butyl 4-[(fluorosulfonyl)methyl]-4-phenylpiperidine-1-carboxylate
CID 165519087
Tert-butyl 4-{2-[(fluorosulfonyl)methyl]phenyl}piperidine-1-carboxylate
CID 165565611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate (CID 146372913) is tert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1.
What is the InChIKey of tert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The InChIKey is WHYNLAPKQJPPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-20(2,3)27-19(24)22-13-18(14-22)28(25,26)23-10-8-17(9-11-23)16-6-4-15(12-21)5-7-16/h4-7,17-18H,8-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
tert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 146372913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).