2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate

C21H29NO4 — CID 177454583

IUPAC2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)CC12CC(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H29NO4/c1-20(2,3)26-18(23)16-10-21(11-16)14-22(13-17(21)19(24)25-4)12-15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3
InChIKeyYPOIPBCZNARUMM-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.03
Rot. Bonds4

About 2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate

2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate (PubChem CID 177454583) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate
PubChem CID177454583
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)CC12CC(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H29NO4/c1-20(2,3)26-18(23)16-10-21(11-16)14-22(13-17(21)19(24)25-4)12-15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3
InChIKeyYPOIPBCZNARUMM-UHFFFAOYSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate with MolForge

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Related Compounds

tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
tert-butyl N-(7-benzyl-2-oxa-7-azaspiro[3.4]octan-5-yl)carbamate
CID 86691374
tert-butyl (5R)-7-benzyl-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 155903866
tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 130066976
tert-butyl N-(5-benzyl-8-methyl-5-azaspiro[2.5]octan-7-yl)carbamate
CID 20792134
methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate
CID 97357046
tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate
CID 97136656
tert-butyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 134817584
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
propyl 2-benzyl-2-azaspiro[4.5]decane-4-carboxylate
CID 167224628
tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
CID 90406229

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate (CID 177454583) is 2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate is COC(=O)C1CN(Cc2ccccc2)CC12CC(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate?
The InChIKey is YPOIPBCZNARUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-20(2,3)26-18(23)16-10-21(11-16)14-22(13-17(21)19(24)25-4)12-15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3.
What are the key properties of 2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate?
2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate is sourced from PubChem (CID 177454583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).