tert-butyl (1R,2'S)-7-chloro-6-hydroxy-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxylate

C19H26ClNO4 — CID 169137908

IUPACtert-butyl (1R,2'S)-7-chloro-6-hydroxy-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxylate
SMILESC[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)OCCc1cc(O)c(Cl)cc12
InChIInChI=1S/C19H26ClNO4/c1-12-11-19(6-7-21(12)17(23)25-18(2,3)4)14-10-15(20)16(22)9-13(14)5-8-24-19/h9-10,12,22H,5-8,11H2,1-4H3/t12-,19+/m0/s1
InChIKeyZVEUSBPDGFHNKV-HXPMCKFVSA-N
MW367.87 g/mol
LogP4.23
Rot. Bonds

About tert-butyl (1R,2'S)-7-chloro-6-hydroxy-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxylate

tert-butyl (1R,2'S)-7-chloro-6-hydroxy-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxylate (PubChem CID 169137908) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is tert-butyl (1R,2'S)-7-chloro-6-hydroxy-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2'S)-7-chloro-6-hydroxy-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxylate
PubChem CID169137908
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Nametert-butyl (1R,2'S)-7-chloro-6-hydroxy-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxylate
SMILESC[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)OCCc1cc(O)c(Cl)cc12
InChIInChI=1S/C19H26ClNO4/c1-12-11-19(6-7-21(12)17(23)25-18(2,3)4)14-10-15(20)16(22)9-13(14)5-8-24-19/h9-10,12,22H,5-8,11H2,1-4H3/t12-,19+/m0/s1
InChIKeyZVEUSBPDGFHNKV-HXPMCKFVSA-N
XLogP4.23
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,2'S)-7-chloro-6-hydroxy-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2'S)-7-chloro-6-hydroxy-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (1R,2'S)-7-chloro-6-hydroxy-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxylate (CID 169137908) is tert-butyl (1R,2'S)-7-chloro-6-hydroxy-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1R,2'S)-7-chloro-6-hydroxy-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (1R,2'S)-7-chloro-6-hydroxy-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxylate is C[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)OCCc1cc(O)c(Cl)cc12.
What is the InChIKey of tert-butyl (1R,2'S)-7-chloro-6-hydroxy-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxylate?
The InChIKey is ZVEUSBPDGFHNKV-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H26ClNO4/c1-12-11-19(6-7-21(12)17(23)25-18(2,3)4)14-10-15(20)16(22)9-13(14)5-8-24-19/h9-10,12,22H,5-8,11H2,1-4H3/t12-,19+/m0/s1.
What are the key properties of tert-butyl (1R,2'S)-7-chloro-6-hydroxy-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxylate?
tert-butyl (1R,2'S)-7-chloro-6-hydroxy-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxylate has a molecular weight of 367.87 g/mol, XLogP of 4.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2'S)-7-chloro-6-hydroxy-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 169137908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).