1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate

C20H27NO5 — CID 125247753

IUPAC1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2O1
InChIInChI=1S/C20H27NO5/c1-19(2,3)26-18(23)21-11-9-20(10-12-21)13-16(17(22)24-4)25-15-8-6-5-7-14(15)20/h5-8,16H,9-13H2,1-4H3/t16-/m0/s1
InChIKeyJBHLQLCGSGAFAT-INIZCTEOSA-N
MW361.44 g/mol
LogP3.28
Rot. Bonds1

About 1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate

1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate (PubChem CID 125247753) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
PubChem CID125247753
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2O1
InChIInChI=1S/C20H27NO5/c1-19(2,3)26-18(23)21-11-9-20(10-12-21)13-16(17(22)24-4)25-15-8-6-5-7-14(15)20/h5-8,16H,9-13H2,1-4H3/t16-/m0/s1
InChIKeyJBHLQLCGSGAFAT-INIZCTEOSA-N
XLogP3.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O'-tert-butyl 2-O-methyl spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
CID 131638046
tert-butyl 1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 18673576
(2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid
CID 69399881
tert-butyl (1R)-1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 70149448
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate
CID 135042959
tert-butyl (1R)-1-amino-7-chlorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530626
1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate
CID 59600625
tert-butyl (1S)-1-[[(1S)-1-phenylethyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;molecular hydrogen
CID 161257247
tert-butyl 4-oxo-2-phenyl-8-azaspiro[4.5]decane-8-carboxylate
CID 59312198
tert-butyl 4-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate
CID 94812936
1-O'-tert-butyl 5-O-methyl 1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1',5-dicarboxylate
CID 170899546

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate (CID 125247753) is 1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate is COC(=O)[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2O1.
What is the InChIKey of 1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate?
The InChIKey is JBHLQLCGSGAFAT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27NO5/c1-19(2,3)26-18(23)21-11-9-20(10-12-21)13-16(17(22)24-4)25-15-8-6-5-7-14(15)20/h5-8,16H,9-13H2,1-4H3/t16-/m0/s1.
What are the key properties of 1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate?
1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate is sourced from PubChem (CID 125247753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).