tert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate

C16H21NO5 — CID 129498949

IUPACtert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C[C@H](O)c3ccc(O)cc3O2)C1
InChIInChI=1S/C16H21NO5/c1-15(2,3)22-14(20)17-8-16(9-17)7-12(19)11-5-4-10(18)6-13(11)21-16/h4-6,12,18-19H,7-9H2,1-3H3/t12-/m0/s1
InChIKeyHJPPDKGAFFCJCA-LBPRGKRZSA-N
MW307.35 g/mol
LogP2.20
Rot. Bonds

About tert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate

tert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate (PubChem CID 129498949) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is tert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate
PubChem CID129498949
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nametert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C[C@H](O)c3ccc(O)cc3O2)C1
InChIInChI=1S/C16H21NO5/c1-15(2,3)22-14(20)17-8-16(9-17)7-12(19)11-5-4-10(18)6-13(11)21-16/h4-6,12,18-19H,7-9H2,1-3H3/t12-/m0/s1
InChIKeyHJPPDKGAFFCJCA-LBPRGKRZSA-N
XLogP2.20
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 7-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 67122794
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
tert-butyl 6-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 121207045
ditert-butyl 4-aminospiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1',7-dicarboxylate
CID 165483559
CID 146225264
CID 146225264
tert-butyl (3R)-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 67402632
tert-butyl (2R)-7-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451881
tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451955
tert-butyl 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate
CID 129284014
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 8-methyl-5-oxa-2-azaspiro[3.5]non-7-ene-2-carboxylate
CID 146273012
tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 86334777

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate (CID 129498949) is tert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(C[C@H](O)c3ccc(O)cc3O2)C1.
What is the InChIKey of tert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate?
The InChIKey is HJPPDKGAFFCJCA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO5/c1-15(2,3)22-14(20)17-8-16(9-17)7-12(19)11-5-4-10(18)6-13(11)21-16/h4-6,12,18-19H,7-9H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate?
tert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.20, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 129498949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).