tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

C21H29NO4S — CID 146175359

IUPACtert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(C(C)(C)S)ccc1O2
InChIInChI=1S/C21H29NO4S/c1-19(2,3)26-18(24)22-10-8-21(9-11-22)13-16(23)15-12-14(20(4,5)27)6-7-17(15)25-21/h6-7,12,27H,8-11,13H2,1-5H3
InChIKeyKWCNWFBLWZMMDD-UHFFFAOYSA-N
MW391.53 g/mol
LogP4.59
Rot. Bonds1

About tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 146175359) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID146175359
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Nametert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(C(C)(C)S)ccc1O2
InChIInChI=1S/C21H29NO4S/c1-19(2,3)26-18(24)22-10-8-21(9-11-22)13-16(23)15-12-14(20(4,5)27)6-7-17(15)25-21/h6-7,12,27H,8-11,13H2,1-5H3
InChIKeyKWCNWFBLWZMMDD-UHFFFAOYSA-N
XLogP4.59
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 67071399
tert-butyl 4-oxospiro[3H-pyrano[2,3-c]pyridine-2,4'-piperidine]-1'-carboxylate
CID 126638043
tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451955
3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221189
tert-butyl 4-(oxomethylidene)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 141448698
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 157394082
tert-butyl (2R)-7-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451881
tert-butyl 6-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 121207045
tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 125451783
4-oxospiro[3H-chromene-2,4'-piperidine]-1',6-dicarboxylic acid
CID 66782544

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (CID 146175359) is tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(C(C)(C)S)ccc1O2.
What is the InChIKey of tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is KWCNWFBLWZMMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-19(2,3)26-18(24)22-10-8-21(9-11-22)13-16(23)15-12-14(20(4,5)27)6-7-17(15)25-21/h6-7,12,27H,8-11,13H2,1-5H3.
What are the key properties of tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 391.53 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 146175359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).