tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate

C20H27NO4S — CID 129391488

IUPACtert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate
SMILESCOc1ccc2cc([C@]3(O)CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)sc2c1
InChIInChI=1S/C20H27NO4S/c1-13-12-20(23,8-9-21(13)18(22)25-19(2,3)4)17-10-14-6-7-15(24-5)11-16(14)26-17/h6-7,10-11,13,23H,8-9,12H2,1-5H3/t13-,20-/m0/s1
InChIKeyBXXYFUSJWKGKBF-RBZFPXEDSA-N
MW377.51 g/mol
LogP4.52
Rot. Bonds2

About tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate

tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate (PubChem CID 129391488) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate
PubChem CID129391488
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Nametert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate
SMILESCOc1ccc2cc([C@]3(O)CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)sc2c1
InChIInChI=1S/C20H27NO4S/c1-13-12-20(23,8-9-21(13)18(22)25-19(2,3)4)17-10-14-6-7-15(24-5)11-16(14)26-17/h6-7,10-11,13,23H,8-9,12H2,1-5H3/t13-,20-/m0/s1
InChIKeyBXXYFUSJWKGKBF-RBZFPXEDSA-N
XLogP4.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245803
1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol
CID 19002823
tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 166008850
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
tert-butyl (5S,9S)-9-methyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 176830182
tert-butyl 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 172783683
tert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
CID 177123075
tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate
CID 169140154
tert-butyl 4-(aminomethyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 83851170
tert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate
CID 146318904
tert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate
CID 169138551
tert-butyl (2'S,7S)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169140447

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate (CID 129391488) is tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate is COc1ccc2cc([C@]3(O)CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)sc2c1.
What is the InChIKey of tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate?
The InChIKey is BXXYFUSJWKGKBF-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-13-12-20(23,8-9-21(13)18(22)25-19(2,3)4)17-10-14-6-7-15(24-5)11-16(14)26-17/h6-7,10-11,13,23H,8-9,12H2,1-5H3/t13-,20-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate?
tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate has a molecular weight of 377.51 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 129391488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).