1-O'-tert-butyl 7-O'-methyl spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1',7'-dicarboxylate

C22H26N2O5 — CID 67467122

IUPAC1-O'-tert-butyl 7-O'-methyl spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1',7'-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)OC1(CCNCC1)c1ccc(C(=O)OC(C)(C)C)n1-2
InChIInChI=1S/C22H26N2O5/c1-21(2,3)29-20(26)16-7-8-18-22(9-11-23-12-10-22)28-17-13-14(19(25)27-4)5-6-15(17)24(16)18/h5-8,13,23H,9-12H2,1-4H3
InChIKeyJVUSFJVICJDKRD-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.19
Rot. Bonds2

About 1-O'-tert-butyl 7-O'-methyl spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1',7'-dicarboxylate

1-O'-tert-butyl 7-O'-methyl spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1',7'-dicarboxylate (PubChem CID 67467122) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-O'-tert-butyl 7-O'-methyl spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1',7'-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 7-O'-methyl spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1',7'-dicarboxylate
PubChem CID67467122
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name1-O'-tert-butyl 7-O'-methyl spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1',7'-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)OC1(CCNCC1)c1ccc(C(=O)OC(C)(C)C)n1-2
InChIInChI=1S/C22H26N2O5/c1-21(2,3)29-20(26)16-7-8-18-22(9-11-23-12-10-22)28-17-13-14(19(25)27-4)5-6-15(17)24(16)18/h5-8,13,23H,9-12H2,1-4H3
InChIKeyJVUSFJVICJDKRD-UHFFFAOYSA-N
XLogP3.19
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 1-(2-acetyloxyethyl)spiro[2H-indole-3,4'-piperidine]-5-carboxylate
CID 91439097
2-O-tert-butyl 7-O-methyl 9H-fluorene-2,7-dicarboxylate
CID 174490789
tert-butyl 1-benzyl-2-oxospiro[indole-3,4'-piperidine]-5-carboxylate
CID 68543344
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
lithium;1,4-dioxa-8-azaspiro[4.5]decane;3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoic acid;methyl 3-bromo-4-methylbenzoate;methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylbenzoate;hydroxide
CID 159568868
methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033
methyl 1-[(3-methylpyrrolidin-3-yl)methyl]-2,3-dihydroindole-5-carboxylate;hydrochloride
CID 120902610
methyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate
CID 167003598
methyl 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoate
CID 166172399
methyl 4-(4-methylpiperidin-4-yl)oxybenzoate
CID 117053542
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
CID 170988495

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 7-O'-methyl spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1',7'-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 7-O'-methyl spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1',7'-dicarboxylate (CID 67467122) is 1-O'-tert-butyl 7-O'-methyl spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1',7'-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 7-O'-methyl spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1',7'-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 7-O'-methyl spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1',7'-dicarboxylate is COC(=O)c1ccc2c(c1)OC1(CCNCC1)c1ccc(C(=O)OC(C)(C)C)n1-2.
What is the InChIKey of 1-O'-tert-butyl 7-O'-methyl spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1',7'-dicarboxylate?
The InChIKey is JVUSFJVICJDKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-21(2,3)29-20(26)16-7-8-18-22(9-11-23-12-10-22)28-17-13-14(19(25)27-4)5-6-15(17)24(16)18/h5-8,13,23H,9-12H2,1-4H3.
What are the key properties of 1-O'-tert-butyl 7-O'-methyl spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1',7'-dicarboxylate?
1-O'-tert-butyl 7-O'-methyl spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1',7'-dicarboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 7-O'-methyl spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1',7'-dicarboxylate is sourced from PubChem (CID 67467122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).