tert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate

C19H27NO5S — CID 67371337

IUPACtert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(SCC2(O)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H27NO5S/c1-18(2,3)25-17(22)20-11-9-19(23,10-12-20)13-26-15-7-5-14(6-8-15)16(21)24-4/h5-8,23H,9-13H2,1-4H3
InChIKeyMZFGKNQDGZJEFB-UHFFFAOYSA-N
MW381.49 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 67371337) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate
PubChem CID67371337
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Nametert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(SCC2(O)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H27NO5S/c1-18(2,3)25-17(22)20-11-9-19(23,10-12-20)13-26-15-7-5-14(6-8-15)16(21)24-4/h5-8,23H,9-13H2,1-4H3
InChIKeyMZFGKNQDGZJEFB-UHFFFAOYSA-N
XLogP3.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 126847754
tert-butyl 4-ethyl-4-(4-methoxycarbonylanilino)piperidine-1-carboxylate
CID 139332288
tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748
tert-butyl 4-(cyclopropylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 177053161
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane
CID 144914031
tert-butyl 3-[2-(4-methoxycarbonylphenyl)ethynyl]-3-methylazetidine-1-carboxylate
CID 156878494
tert-butyl 4-hydroxy-4-[(3-methoxyanilino)methyl]piperidine-1-carboxylate
CID 126847258
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 4-hydroxy-4-(nitrosomethyl)piperidine-1-carboxylate
CID 142979907
1-O'-tert-butyl 5-O-methyl 1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1',5-dicarboxylate
CID 170899546
tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate (CID 67371337) is tert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate is COC(=O)c1ccc(SCC2(O)CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is MZFGKNQDGZJEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-18(2,3)25-17(22)20-11-9-19(23,10-12-20)13-26-15-7-5-14(6-8-15)16(21)24-4/h5-8,23H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 381.49 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67371337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).