tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate

C19H25NO3S — CID 11279469

IUPACtert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate
SMILESCc1csc2ccc(C3(O)CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C19H25NO3S/c1-13-12-24-16-6-5-14(11-15(13)16)19(22)7-9-20(10-8-19)17(21)23-18(2,3)4/h5-6,11-12,22H,7-10H2,1-4H3
InChIKeyUDROXZWWQJHFAJ-UHFFFAOYSA-N
MW347.48 g/mol
LogP4.43
Rot. Bonds1

About tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate (PubChem CID 11279469) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate
PubChem CID11279469
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Nametert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate
SMILESCc1csc2ccc(C3(O)CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C19H25NO3S/c1-13-12-24-16-6-5-14(11-15(13)16)19(22)7-9-20(10-8-19)17(21)23-18(2,3)4/h5-6,11-12,22H,7-10H2,1-4H3
InChIKeyUDROXZWWQJHFAJ-UHFFFAOYSA-N
XLogP4.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 71512889
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 21268335
tert-butyl 4-(4-amino-3-sulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123713259
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
CID 140766642
tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 4-hydroxy-4-[4-(methylsulfamoyl)phenyl]piperidine-1-carboxylate
CID 59465781
tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate
CID 90225387
tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate
CID 67170370

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate (CID 11279469) is tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate is Cc1csc2ccc(C3(O)CCN(C(=O)OC(C)(C)C)CC3)cc12.
What is the InChIKey of tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate?
The InChIKey is UDROXZWWQJHFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-13-12-24-16-6-5-14(11-15(13)16)19(22)7-9-20(10-8-19)17(21)23-18(2,3)4/h5-6,11-12,22H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate has a molecular weight of 347.48 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11279469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).