tert-butyl 9-[(1R)-1-hydroxyprop-2-ynyl]-3-azaspiro[5.5]undecane-3-carboxylate

C18H29NO3 — CID 176890601

IUPACtert-butyl 9-[(1R)-1-hydroxyprop-2-ynyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESC#C[C@H](O)C1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H29NO3/c1-5-15(20)14-6-8-18(9-7-14)10-12-19(13-11-18)16(21)22-17(2,3)4/h1,14-15,20H,6-13H2,2-4H3/t15-/m0/s1
InChIKeyBQYUZWMYFSAJLE-HNNXBMFYSA-N
MW307.43 g/mol
LogP3.19
Rot. Bonds1

About tert-butyl 9-[(1R)-1-hydroxyprop-2-ynyl]-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[(1R)-1-hydroxyprop-2-ynyl]-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 176890601) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is tert-butyl 9-[(1R)-1-hydroxyprop-2-ynyl]-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[(1R)-1-hydroxyprop-2-ynyl]-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID176890601
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nametert-butyl 9-[(1R)-1-hydroxyprop-2-ynyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESC#C[C@H](O)C1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H29NO3/c1-5-15(20)14-6-8-18(9-7-14)10-12-19(13-11-18)16(21)22-17(2,3)4/h1,14-15,20H,6-13H2,2-4H3/t15-/m0/s1
InChIKeyBQYUZWMYFSAJLE-HNNXBMFYSA-N
XLogP3.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate
CID 156503670
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
CID 66850495
tert-butyl 8-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 71630735
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 4-ethynyl-4-propan-2-yloxypiperidine-1-carboxylate
CID 169312122
tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365
tert-butyl (3R)-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate
CID 124896537
tert-butyl 8-cyano-2-azaspiro[4.4]nonane-2-carboxylate
CID 127263616
tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171832484
tert-butyl (5R,7S,8R)-8-hydroxy-7-methyl-2-azaspiro[4.5]decane-2-carboxylate
CID 163396496

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[(1R)-1-hydroxyprop-2-ynyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[(1R)-1-hydroxyprop-2-ynyl]-3-azaspiro[5.5]undecane-3-carboxylate (CID 176890601) is tert-butyl 9-[(1R)-1-hydroxyprop-2-ynyl]-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[(1R)-1-hydroxyprop-2-ynyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[(1R)-1-hydroxyprop-2-ynyl]-3-azaspiro[5.5]undecane-3-carboxylate is C#C[C@H](O)C1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 9-[(1R)-1-hydroxyprop-2-ynyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is BQYUZWMYFSAJLE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-5-15(20)14-6-8-18(9-7-14)10-12-19(13-11-18)16(21)22-17(2,3)4/h1,14-15,20H,6-13H2,2-4H3/t15-/m0/s1.
What are the key properties of tert-butyl 9-[(1R)-1-hydroxyprop-2-ynyl]-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[(1R)-1-hydroxyprop-2-ynyl]-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 307.43 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[(1R)-1-hydroxyprop-2-ynyl]-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 176890601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).