tert-butyl 3-(1-hydroxyprop-2-ynyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate

C16H25NO4 — CID 546460

IUPACtert-butyl 3-(1-hydroxyprop-2-ynyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
SMILESC#CC(O)C1COC2(CCCCC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-5-13(18)12-11-20-16(9-7-6-8-10-16)17(12)14(19)21-15(2,3)4/h1,12-13,18H,6-11H2,2-4H3
InChIKeyVOMFALYZKIASJW-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.28
Rot. Bonds1

About tert-butyl 3-(1-hydroxyprop-2-ynyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate

tert-butyl 3-(1-hydroxyprop-2-ynyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate (PubChem CID 546460) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl 3-(1-hydroxyprop-2-ynyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-hydroxyprop-2-ynyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
PubChem CID546460
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nametert-butyl 3-(1-hydroxyprop-2-ynyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
SMILESC#CC(O)C1COC2(CCCCC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-5-13(18)12-11-20-16(9-7-6-8-10-16)17(12)14(19)21-15(2,3)4/h1,12-13,18H,6-11H2,2-4H3
InChIKeyVOMFALYZKIASJW-UHFFFAOYSA-N
XLogP2.28
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(S)-tert-butyl 4-((R)-1-hydroxy-2-hexadecynyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 10694286
tert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10978038
tert-butyl (4S)-4-(1-hydroxybut-3-ynyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11644718
tert-butyl (3S)-3-(hydroxymethyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 42605341
tert-butyl (4R)-4-[(1S)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 124491573
tert-butyl (4R)-4-[(1R)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 124491574
tert-butyl (4R)-4-[(1R)-1-hydroxydec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134881252
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-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134931144
tert-butyl (4R)-4-[(1S)-1-hydroxydecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138976834

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-hydroxyprop-2-ynyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The IUPAC name of tert-butyl 3-(1-hydroxyprop-2-ynyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate (CID 546460) is tert-butyl 3-(1-hydroxyprop-2-ynyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-hydroxyprop-2-ynyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for tert-butyl 3-(1-hydroxyprop-2-ynyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate is C#CC(O)C1COC2(CCCCC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(1-hydroxyprop-2-ynyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The InChIKey is VOMFALYZKIASJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-13(18)12-11-20-16(9-7-6-8-10-16)17(12)14(19)21-15(2,3)4/h1,12-13,18H,6-11H2,2-4H3.
What are the key properties of tert-butyl 3-(1-hydroxyprop-2-ynyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
tert-butyl 3-(1-hydroxyprop-2-ynyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-hydroxyprop-2-ynyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 546460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).