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

C24H35ClN2O3 — CID 24805585

IUPACtert-butyl (1R)-1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCC(=O)NC(C)(C)[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(C)cc21
InChIInChI=1S/C24H35ClN2O3/c1-15-12-17-18(13-20(15)25)24(14-19(17)23(6,7)26-16(2)28)8-10-27(11-9-24)21(29)30-22(3,4)5/h12-13,19H,8-11,14H2,1-7H3,(H,26,28)/t19-/m1/s1
InChIKeyGKQADUDESGMCNK-LJQANCHMSA-N
MW435.01 g/mol
LogP5.32
Rot. Bonds2

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

tert-butyl (1R)-1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (PubChem CID 24805585) has the molecular formula C24H35ClN2O3 and a molecular weight of 435.01 g/mol. Its IUPAC name is tert-butyl (1R)-1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
PubChem CID24805585
Molecular FormulaC24H35ClN2O3
Molecular Weight435.01 g/mol
Exact Mass434.23
IUPAC Nametert-butyl (1R)-1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCC(=O)NC(C)(C)[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(C)cc21
InChIInChI=1S/C24H35ClN2O3/c1-15-12-17-18(13-20(15)25)24(14-19(17)23(6,7)26-16(2)28)8-10-27(11-9-24)21(29)30-22(3,4)5/h12-13,19H,8-11,14H2,1-7H3,(H,26,28)/t19-/m1/s1
InChIKeyGKQADUDESGMCNK-LJQANCHMSA-N
XLogP5.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.01
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (1R)-1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (CID 24805585) is tert-butyl (1R)-1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1R)-1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (1R)-1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is CC(=O)NC(C)(C)[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(C)cc21.
What is the InChIKey of tert-butyl (1R)-1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The InChIKey is GKQADUDESGMCNK-LJQANCHMSA-N. The full InChI is InChI=1S/C24H35ClN2O3/c1-15-12-17-18(13-20(15)25)24(14-19(17)23(6,7)26-16(2)28)8-10-27(11-9-24)21(29)30-22(3,4)5/h12-13,19H,8-11,14H2,1-7H3,(H,26,28)/t19-/m1/s1.
What are the key properties of tert-butyl (1R)-1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
tert-butyl (1R)-1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 435.01 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 24805585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).