tert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate

C16H22ClF2NO4S — CID 134954685

IUPACtert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2sc(Cl)cc2C(F)(F)CO)CC1
InChIInChI=1S/C16H22ClF2NO4S/c1-14(2,3)24-13(22)20-6-4-15(23,5-7-20)12-10(8-11(17)25-12)16(18,19)9-21/h8,21,23H,4-7,9H2,1-3H3
InChIKeyOQNXXABAVIBRBM-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.70
Rot. Bonds3

About tert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 134954685) has the molecular formula C16H22ClF2NO4S and a molecular weight of 397.87 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate
PubChem CID134954685
Molecular FormulaC16H22ClF2NO4S
Molecular Weight397.87 g/mol
Exact Mass397.09
IUPAC Nametert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2sc(Cl)cc2C(F)(F)CO)CC1
InChIInChI=1S/C16H22ClF2NO4S/c1-14(2,3)24-13(22)20-6-4-15(23,5-7-20)12-10(8-11(17)25-12)16(18,19)9-21/h8,21,23H,4-7,9H2,1-3H3
InChIKeyOQNXXABAVIBRBM-UHFFFAOYSA-N
XLogP3.70
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-Butyl 2'-chloro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
CID 60154207
Tert-butyl 2-chloro-4-hydroxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 134954110
Tert-butyl 2'-chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
CID 67167649
2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid
CID 67170009
tert-butyl 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate;oxolane
CID 162114494
Tert-butyl 2-chloro-4-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169139003
tert-butyl (2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169139617
tert-butyl (2'S,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169140410
(2'S,7R)-2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid
CID 169762956
(2'S,7R)-2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid
CID 169763679
2-chloro-4,4-difluoro-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid
CID 169763683
tert-butyl 2-chloro-4-(difluoromethyl)-4-hydroxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 176216455

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate (CID 134954685) is tert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2sc(Cl)cc2C(F)(F)CO)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is OQNXXABAVIBRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF2NO4S/c1-14(2,3)24-13(22)20-6-4-15(23,5-7-20)12-10(8-11(17)25-12)16(18,19)9-21/h8,21,23H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 397.87 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophen-2-yl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 134954685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).