tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate

C18H23NO4 — CID 125451955

IUPACtert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
SMILESCc1ccc2c(c1)C(=O)C[C@]1(CCN(C(=O)OC(C)(C)C)C1)O2
InChIInChI=1S/C18H23NO4/c1-12-5-6-15-13(9-12)14(20)10-18(22-15)7-8-19(11-18)16(21)23-17(2,3)4/h5-6,9H,7-8,10-11H2,1-4H3/t18-/m0/s1
InChIKeyGKWPGMNZOXAIKG-SFHVURJKSA-N
MW317.39 g/mol
LogP3.34
Rot. Bonds

About tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate

tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate (PubChem CID 125451955) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
PubChem CID125451955
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nametert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
SMILESCc1ccc2c(c1)C(=O)C[C@]1(CCN(C(=O)OC(C)(C)C)C1)O2
InChIInChI=1S/C18H23NO4/c1-12-5-6-15-13(9-12)14(20)10-18(22-15)7-8-19(11-18)16(21)23-17(2,3)4/h5-6,9H,7-8,10-11H2,1-4H3/t18-/m0/s1
InChIKeyGKWPGMNZOXAIKG-SFHVURJKSA-N
XLogP3.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-7-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451881
tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 146175359
tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 125451783
tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 67071399
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 58423785
tert-butyl 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate
CID 129284014
butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108734524
3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221189
1'-butanoyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734528
tert-butyl 4-oxospiro[3H-pyrano[2,3-c]pyridine-2,4'-piperidine]-1'-carboxylate
CID 126638043
6-methylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 90985582

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate (CID 125451955) is tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate is Cc1ccc2c(c1)C(=O)C[C@]1(CCN(C(=O)OC(C)(C)C)C1)O2.
What is the InChIKey of tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is GKWPGMNZOXAIKG-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12-5-6-15-13(9-12)14(20)10-18(22-15)7-8-19(11-18)16(21)23-17(2,3)4/h5-6,9H,7-8,10-11H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate?
tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 125451955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).