tert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

C20H28ClNO3 — CID 143445770

IUPACtert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCc1cc2c(cc1Cl)C1(CCN(C(=O)OC(C)(C)C)CC1)CC2CO
InChIInChI=1S/C20H28ClNO3/c1-13-9-15-14(12-23)11-20(16(15)10-17(13)21)5-7-22(8-6-20)18(24)25-19(2,3)4/h9-10,14,23H,5-8,11-12H2,1-4H3
InChIKeyOCFHNXLKOUPUPA-UHFFFAOYSA-N
MW365.90 g/mol
LogP4.40
Rot. Bonds1

About tert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

tert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (PubChem CID 143445770) has the molecular formula C20H28ClNO3 and a molecular weight of 365.90 g/mol. Its IUPAC name is tert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
PubChem CID143445770
Molecular FormulaC20H28ClNO3
Molecular Weight365.90 g/mol
Exact Mass365.18
IUPAC Nametert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCc1cc2c(cc1Cl)C1(CCN(C(=O)OC(C)(C)C)CC1)CC2CO
InChIInChI=1S/C20H28ClNO3/c1-13-9-15-14(12-23)11-20(16(15)10-17(13)21)5-7-22(8-6-20)18(24)25-19(2,3)4/h9-10,14,23H,5-8,11-12H2,1-4H3
InChIKeyOCFHNXLKOUPUPA-UHFFFAOYSA-N
XLogP4.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.90
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 89128244
bis(tert-butyl 1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate);bis(N-[2-(5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)propan-2-yl]acetamide);dihydrochloride
CID 159483122
tert-butyl 1-[2-[acetyl(methyl)amino]propan-2-yl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 71127102
tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 58026194
tert-butyl (1R)-1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 70149448
tert-butyl (1R)-1-amino-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530623
tert-butyl (1R)-1-amino-7-chlorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530626
tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 125248067
tert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 58026249
tert-butyl 1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 18673576
tert-butyl 1-amino-4-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 131664474
tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide
CID 142950902

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (CID 143445770) is tert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is Cc1cc2c(cc1Cl)C1(CCN(C(=O)OC(C)(C)C)CC1)CC2CO.
What is the InChIKey of tert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The InChIKey is OCFHNXLKOUPUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO3/c1-13-9-15-14(12-23)11-20(16(15)10-17(13)21)5-7-22(8-6-20)18(24)25-19(2,3)4/h9-10,14,23H,5-8,11-12H2,1-4H3.
What are the key properties of tert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
tert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 365.90 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 143445770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).