tert-butyl 4-(2,3-dimethyl-1-benzothiophen-5-yl)-4-hydroxypiperidine-1-carboxylate

C20H27NO3S — CID 58760099

IUPACtert-butyl 4-(2,3-dimethyl-1-benzothiophen-5-yl)-4-hydroxypiperidine-1-carboxylate
SMILESCc1sc2ccc(C3(O)CCN(C(=O)OC(C)(C)C)CC3)cc2c1C
InChIInChI=1S/C20H27NO3S/c1-13-14(2)25-17-7-6-15(12-16(13)17)20(23)8-10-21(11-9-20)18(22)24-19(3,4)5/h6-7,12,23H,8-11H2,1-5H3
InChIKeyAYEGXPLHGMDKFF-UHFFFAOYSA-N
MW361.51 g/mol
LogP4.74
Rot. Bonds1

About tert-butyl 4-(2,3-dimethyl-1-benzothiophen-5-yl)-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-(2,3-dimethyl-1-benzothiophen-5-yl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 58760099) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is tert-butyl 4-(2,3-dimethyl-1-benzothiophen-5-yl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,3-dimethyl-1-benzothiophen-5-yl)-4-hydroxypiperidine-1-carboxylate
PubChem CID58760099
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Nametert-butyl 4-(2,3-dimethyl-1-benzothiophen-5-yl)-4-hydroxypiperidine-1-carboxylate
SMILESCc1sc2ccc(C3(O)CCN(C(=O)OC(C)(C)C)CC3)cc2c1C
InChIInChI=1S/C20H27NO3S/c1-13-14(2)25-17-7-6-15(12-16(13)17)20(23)8-10-21(11-9-20)18(22)24-19(3,4)5/h6-7,12,23H,8-11H2,1-5H3
InChIKeyAYEGXPLHGMDKFF-UHFFFAOYSA-N
XLogP4.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,3-dimethyl-1-benzothiophen-5-yl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,3-dimethyl-1-benzothiophen-5-yl)-4-hydroxypiperidine-1-carboxylate (CID 58760099) is tert-butyl 4-(2,3-dimethyl-1-benzothiophen-5-yl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,3-dimethyl-1-benzothiophen-5-yl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,3-dimethyl-1-benzothiophen-5-yl)-4-hydroxypiperidine-1-carboxylate is Cc1sc2ccc(C3(O)CCN(C(=O)OC(C)(C)C)CC3)cc2c1C.
What is the InChIKey of tert-butyl 4-(2,3-dimethyl-1-benzothiophen-5-yl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is AYEGXPLHGMDKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-13-14(2)25-17-7-6-15(12-16(13)17)20(23)8-10-21(11-9-20)18(22)24-19(3,4)5/h6-7,12,23H,8-11H2,1-5H3.
What are the key properties of tert-butyl 4-(2,3-dimethyl-1-benzothiophen-5-yl)-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-(2,3-dimethyl-1-benzothiophen-5-yl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 361.51 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,3-dimethyl-1-benzothiophen-5-yl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 58760099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).