tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate

C18H22ClNO3S — CID 21268335

IUPACtert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2csc3ccc(Cl)cc23)CC1
InChIInChI=1S/C18H22ClNO3S/c1-17(2,3)23-16(21)20-8-6-18(22,7-9-20)14-11-24-15-5-4-12(19)10-13(14)15/h4-5,10-11,22H,6-9H2,1-3H3
InChIKeyIQZMCVMFRVQRQC-UHFFFAOYSA-N
MW367.90 g/mol
LogP4.77
Rot. Bonds1

About tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 21268335) has the molecular formula C18H22ClNO3S and a molecular weight of 367.90 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
PubChem CID21268335
Molecular FormulaC18H22ClNO3S
Molecular Weight367.90 g/mol
Exact Mass367.10
IUPAC Nametert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2csc3ccc(Cl)cc23)CC1
InChIInChI=1S/C18H22ClNO3S/c1-17(2,3)23-16(21)20-8-6-18(22,7-9-20)14-11-24-15-5-4-12(19)10-13(14)15/h4-5,10-11,22H,6-9H2,1-3H3
InChIKeyIQZMCVMFRVQRQC-UHFFFAOYSA-N
XLogP4.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate (CID 21268335) is tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2csc3ccc(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is IQZMCVMFRVQRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3S/c1-17(2,3)23-16(21)20-8-6-18(22,7-9-20)14-11-24-15-5-4-12(19)10-13(14)15/h4-5,10-11,22H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 367.90 g/mol, XLogP of 4.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 21268335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).