tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate

C19H25NO2S — CID 10496741

IUPACtert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc3sccc3c2)CC1
InChIInChI=1S/C19H25NO2S/c1-19(2,3)22-18(21)20-9-6-14(7-10-20)12-15-4-5-17-16(13-15)8-11-23-17/h4-5,8,11,13-14H,6-7,9-10,12H2,1-3H3
InChIKeyXNXKMOWWMBDLFQ-UHFFFAOYSA-N
MW331.48 g/mol
LogP5.09
Rot. Bonds2

About tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate

tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate (PubChem CID 10496741) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate
PubChem CID10496741
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Nametert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc3sccc3c2)CC1
InChIInChI=1S/C19H25NO2S/c1-19(2,3)22-18(21)20-9-6-14(7-10-20)12-15-4-5-17-16(13-15)8-11-23-17/h4-5,8,11,13-14H,6-7,9-10,12H2,1-3H3
InChIKeyXNXKMOWWMBDLFQ-UHFFFAOYSA-N
XLogP5.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.48
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(quinolin-6-ylmethyl)piperidine-1-carboxylate
CID 174880299
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate
CID 66974052
tert-butyl 4-[[4-(methylcarbamoylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989028
methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyridine-2-carboxylate
CID 164602310
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate
CID 164599615
tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate
CID 177363519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate (CID 10496741) is tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2ccc3sccc3c2)CC1.
What is the InChIKey of tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate?
The InChIKey is XNXKMOWWMBDLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-19(2,3)22-18(21)20-9-6-14(7-10-20)12-15-4-5-17-16(13-15)8-11-23-17/h4-5,8,11,13-14H,6-7,9-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate?
tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate has a molecular weight of 331.48 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 10496741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).