tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate

C18H23NO3S — CID 71512889

IUPACtert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2csc3ccccc23)CC1
InChIInChI=1S/C18H23NO3S/c1-17(2,3)22-16(20)19-10-8-18(21,9-11-19)14-12-23-15-7-5-4-6-13(14)15/h4-7,12,21H,8-11H2,1-3H3
InChIKeyQKIPLDLNQGWDNB-UHFFFAOYSA-N
MW333.45 g/mol
LogP4.12
Rot. Bonds1

About tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 71512889) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
PubChem CID71512889
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Nametert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2csc3ccccc23)CC1
InChIInChI=1S/C18H23NO3S/c1-17(2,3)22-16(20)19-10-8-18(21,9-11-19)14-12-23-15-7-5-4-6-13(14)15/h4-7,12,21H,8-11H2,1-3H3
InChIKeyQKIPLDLNQGWDNB-UHFFFAOYSA-N
XLogP4.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 21268335
tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate
CID 11279469
tert-butyl 4-(1-benzothiophen-7-yl)-4-hydroxypiperidine-1-carboxylate
CID 12045540
tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate
CID 103696007
tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate
CID 90061321
tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 10474870
tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate
CID 169137964
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 4-hydroxy-4-[2-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 69152676
tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68683892
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 3-(2-chlorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 170985255

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate (CID 71512889) is tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2csc3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is QKIPLDLNQGWDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-17(2,3)22-16(20)19-10-8-18(21,9-11-19)14-12-23-15-7-5-4-6-13(14)15/h4-7,12,21H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 333.45 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 71512889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).