tert-butyl 2-[[5-(4-chlorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate

C21H26ClNO2S — CID 67529210

IUPACtert-butyl 2-[[5-(4-chlorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1Cc1csc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H26ClNO2S/c1-21(2,3)25-20(24)23-11-5-4-6-18(23)12-15-13-19(26-14-15)16-7-9-17(22)10-8-16/h7-10,13-14,18H,4-6,11-12H2,1-3H3
InChIKeyLGYISQUGABVHQA-UHFFFAOYSA-N
MW391.96 g/mol
LogP6.40
Rot. Bonds3

About tert-butyl 2-[[5-(4-chlorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate

tert-butyl 2-[[5-(4-chlorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 67529210) has the molecular formula C21H26ClNO2S and a molecular weight of 391.96 g/mol. Its IUPAC name is tert-butyl 2-[[5-(4-chlorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-(4-chlorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate
PubChem CID67529210
Molecular FormulaC21H26ClNO2S
Molecular Weight391.96 g/mol
Exact Mass391.14
IUPAC Nametert-butyl 2-[[5-(4-chlorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1Cc1csc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H26ClNO2S/c1-21(2,3)25-20(24)23-11-5-4-6-18(23)12-15-13-19(26-14-15)16-7-9-17(22)10-8-16/h7-10,13-14,18H,4-6,11-12H2,1-3H3
InChIKeyLGYISQUGABVHQA-UHFFFAOYSA-N
XLogP6.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.96
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(4-chlorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-(4-chlorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate (CID 67529210) is tert-butyl 2-[[5-(4-chlorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-(4-chlorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-(4-chlorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1Cc1csc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of tert-butyl 2-[[5-(4-chlorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is LGYISQUGABVHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO2S/c1-21(2,3)25-20(24)23-11-5-4-6-18(23)12-15-13-19(26-14-15)16-7-9-17(22)10-8-16/h7-10,13-14,18H,4-6,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-[[5-(4-chlorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[5-(4-chlorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 391.96 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(4-chlorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67529210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).