tert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

C19H25NO4 — CID 178144930

IUPACtert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESC[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccccc1O2
InChIInChI=1S/C19H25NO4/c1-13-11-19(9-10-20(13)17(22)24-18(2,3)4)12-15(21)14-7-5-6-8-16(14)23-19/h5-8,13H,9-12H2,1-4H3/t13-,19+/m0/s1
InChIKeySYJZVGRVPCKRJW-ORAYPTAESA-N
MW331.41 g/mol
LogP3.81
Rot. Bonds

About tert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

tert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 178144930) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID178144930
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nametert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESC[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccccc1O2
InChIInChI=1S/C19H25NO4/c1-13-11-19(9-10-20(13)17(22)24-18(2,3)4)12-15(21)14-7-5-6-8-16(14)23-19/h5-8,13H,9-12H2,1-4H3/t13-,19+/m0/s1
InChIKeySYJZVGRVPCKRJW-ORAYPTAESA-N
XLogP3.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2'-(2-methoxyethoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 176655085
tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451955
tert-butyl 4-(oxomethylidene)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 141448698
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 146175359
tert-butyl 4-oxospiro[3H-pyrano[2,3-c]pyridine-2,4'-piperidine]-1'-carboxylate
CID 126638043
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
diethoxymethyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 154462590
tert-butyl (2R)-7-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451881
tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 67071399
1'-(1-acetylpiperidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734267

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (CID 178144930) is tert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is C[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccccc1O2.
What is the InChIKey of tert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is SYJZVGRVPCKRJW-ORAYPTAESA-N. The full InChI is InChI=1S/C19H25NO4/c1-13-11-19(9-10-20(13)17(22)24-18(2,3)4)12-15(21)14-7-5-6-8-16(14)23-19/h5-8,13H,9-12H2,1-4H3/t13-,19+/m0/s1.
What are the key properties of tert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 178144930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).