tert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate

C18H33NO4 — CID 134931144

IUPACtert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@@H](O)C(C)(C)C)COC12CCCCC2
InChIInChI=1S/C18H33NO4/c1-16(2,3)14(20)13-12-22-18(10-8-7-9-11-18)19(13)15(21)23-17(4,5)6/h13-14,20H,7-12H2,1-6H3/t13-,14-/m1/s1
InChIKeyBNFRYRBZAGXXMX-ZIAGYGMSSA-N
MW327.47 g/mol
LogP3.69
Rot. Bonds1

About tert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate

tert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate (PubChem CID 134931144) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
PubChem CID134931144
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nametert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@@H](O)C(C)(C)C)COC12CCCCC2
InChIInChI=1S/C18H33NO4/c1-16(2,3)14(20)13-12-22-18(10-8-7-9-11-18)19(13)15(21)23-17(4,5)6/h13-14,20H,7-12H2,1-6H3/t13-,14-/m1/s1
InChIKeyBNFRYRBZAGXXMX-ZIAGYGMSSA-N
XLogP3.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-(hydroxymethyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 42605341
tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 100932987
tert-butyl (4R)-4-[(2R)-2-hydroxypentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101179995
tert-butyl (3R)-3-[(1S)-1-hydroxypropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134930681
tert-butyl (3R)-3-[(1R)-1-hydroxypropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134930682
tert-butyl (3R)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134930962
tert-butyl (3R)-3-[(S)-cyclohexyl(hydroxy)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134930963
tert-butyl (3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134931509
tert-butyl (4R)-4-[(1S)-1-hydroxydecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138976834
tert-butyl (4R)-4-[(1R)-1-hydroxydecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138976835
1-Oxa-4-azaspiro[4.5]decane-4-carboxylic acid, 3-hydroxymethyl-, t-butyl ester
CID 546393
1-Oxa-4-azaspiro[4.5]decane-4-carboxylic acid, 3-(1-hydroxypropyn-3-yl)-, t-butyl ester
CID 546460

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate (CID 134931144) is tert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate is CC(C)(C)OC(=O)N1[C@@H]([C@@H](O)C(C)(C)C)COC12CCCCC2.
What is the InChIKey of tert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The InChIKey is BNFRYRBZAGXXMX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H33NO4/c1-16(2,3)14(20)13-12-22-18(10-8-7-9-11-18)19(13)15(21)23-17(4,5)6/h13-14,20H,7-12H2,1-6H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
tert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 134931144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).