tert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate

C17H28N2O5 — CID 155957502

IUPACtert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C(=O)N2CC(CO)C3(COC3)C2)C1
InChIInChI=1S/C17H28N2O5/c1-15(2,3)24-14(22)19-7-16(4,8-19)13(21)18-5-12(6-20)17(9-18)10-23-11-17/h12,20H,5-11H2,1-4H3
InChIKeyPDYIUXXFKCLTRN-UHFFFAOYSA-N
MW340.42 g/mol
LogP0.71
Rot. Bonds2

About tert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate

tert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate (PubChem CID 155957502) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is tert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate
PubChem CID155957502
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Nametert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C(=O)N2CC(CO)C3(COC3)C2)C1
InChIInChI=1S/C17H28N2O5/c1-15(2,3)24-14(22)19-7-16(4,8-19)13(21)18-5-12(6-20)17(9-18)10-23-11-17/h12,20H,5-11H2,1-4H3
InChIKeyPDYIUXXFKCLTRN-UHFFFAOYSA-N
XLogP0.71
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 129408071
tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 170756961
7-O-tert-butyl 5-O-ethyl 2-oxa-7-azaspiro[3.4]octane-5,7-dicarboxylate
CID 166445109
tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate
CID 155820839
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540
tert-butyl 4-(2-hydroxyethyl)-2-azaspiro[4.4]nonane-2-carboxylate
CID 82379353
tert-butyl (6S)-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxylate
CID 127263641
tert-butyl (5R)-7-benzyl-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 155903866
tert-butyl (5R)-5-acetyl-5-methyl-2-oxa-7-azaspiro[3.4]octane-7-carboxylate
CID 155894181
tert-butyl (5R)-5-amino-7,7-difluoro-2-azaspiro[3.4]octane-2-carboxylate
CID 170898194
tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90183766
2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-6-azaspiro[3.3]heptan-3-yl]acetic acid
CID 131875250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate (CID 155957502) is tert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C(=O)N2CC(CO)C3(COC3)C2)C1.
What is the InChIKey of tert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate?
The InChIKey is PDYIUXXFKCLTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-15(2,3)24-14(22)19-7-16(4,8-19)13(21)18-5-12(6-20)17(9-18)10-23-11-17/h12,20H,5-11H2,1-4H3.
What are the key properties of tert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 155957502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).