tert-butyl (3S)-3-(imidazole-1-carbonyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate

C17H25N3O4 — CID 24813356

IUPACtert-butyl (3S)-3-(imidazole-1-carbonyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)n2ccnc2)COC12CCCCC2
InChIInChI=1S/C17H25N3O4/c1-16(2,3)24-15(22)20-13(14(21)19-10-9-18-12-19)11-23-17(20)7-5-4-6-8-17/h9-10,12-13H,4-8,11H2,1-3H3/t13-/m0/s1
InChIKeyZKGQMBHFMBXVQA-ZDUSSCGKSA-N
MW335.40 g/mol
LogP2.82
Rot. Bonds1

About tert-butyl (3S)-3-(imidazole-1-carbonyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate

tert-butyl (3S)-3-(imidazole-1-carbonyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate (PubChem CID 24813356) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-(imidazole-1-carbonyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(imidazole-1-carbonyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
PubChem CID24813356
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl (3S)-3-(imidazole-1-carbonyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)n2ccnc2)COC12CCCCC2
InChIInChI=1S/C17H25N3O4/c1-16(2,3)24-15(22)20-13(14(21)19-10-9-18-12-19)11-23-17(20)7-5-4-6-8-17/h9-10,12-13H,4-8,11H2,1-3H3/t13-/m0/s1
InChIKeyZKGQMBHFMBXVQA-ZDUSSCGKSA-N
XLogP2.82
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-tert-butyl 3-O-methyl (3R)-1-oxa-4-azaspiro[4.5]decane-3,4-dicarboxylate
CID 11109342
tert-butyl (3R)-3-formyl-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 11108395
tert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 72697625
1,4-dioxaspiro[4.5]decan-8-yl(imidazol-1-yl)methanone
CID 66900433
tert-butyl (3S)-3-(imidazole-1-carbonylamino)piperidine-1-carboxylate
CID 57462892
(4,4-dimethyl-3-propan-2-ylidenecyclohexyl) imidazole-1-carboxylate
CID 145057025
5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.4]octane-6-carboxylic acid
CID 146082478
(4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate
CID 145057021
[2-(imidazole-1-carbonyl)cyclohexyl]-imidazol-1-ylmethanone
CID 121291495
(2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid
CID 71534303
tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate
CID 10682569
[(3S)-5-oxopyrrolidin-3-yl] imidazole-1-carboxylate
CID 147714646

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(imidazole-1-carbonyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(imidazole-1-carbonyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate (CID 24813356) is tert-butyl (3S)-3-(imidazole-1-carbonyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(imidazole-1-carbonyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(imidazole-1-carbonyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(=O)n2ccnc2)COC12CCCCC2.
What is the InChIKey of tert-butyl (3S)-3-(imidazole-1-carbonyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The InChIKey is ZKGQMBHFMBXVQA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-16(2,3)24-15(22)20-13(14(21)19-10-9-18-12-19)11-23-17(20)7-5-4-6-8-17/h9-10,12-13H,4-8,11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(imidazole-1-carbonyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
tert-butyl (3S)-3-(imidazole-1-carbonyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(imidazole-1-carbonyl)-1-oxa-4-azaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 24813356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).