8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate

C16H27NO5 — CID 97111241

IUPAC8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate
SMILESCOC(=O)[C@H]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)[C@H]1O
InChIInChI=1S/C16H27NO5/c1-15(2,3)22-14(20)17-9-7-16(8-10-17)6-5-11(12(16)18)13(19)21-4/h11-12,18H,5-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyPYNCMPUDZHHRNB-RYUDHWBXSA-N
MW313.39 g/mol
LogP1.95
Rot. Bonds1

About 8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate

8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate (PubChem CID 97111241) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate
PubChem CID97111241
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate
SMILESCOC(=O)[C@H]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)[C@H]1O
InChIInChI=1S/C16H27NO5/c1-15(2,3)22-14(20)17-9-7-16(8-10-17)6-5-11(12(16)18)13(19)21-4/h11-12,18H,5-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyPYNCMPUDZHHRNB-RYUDHWBXSA-N
XLogP1.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate
CID 99770779
3-O-tert-butyl 10-O-methyl 3-azaspiro[5.5]undecane-3,10-dicarboxylate
CID 171921915
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
CID 59216628
tert-butyl (5S,9S)-9-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 124555987
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-3-carboxylic acid
CID 129317695
tert-butyl 3-morpholin-4-yl-7-azaspiro[3.5]nonane-7-carboxylate
CID 176884220
8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate
CID 176829931
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 121207544
1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
CID 97032423

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate (CID 97111241) is 8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate is COC(=O)[C@H]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)[C@H]1O.
What is the InChIKey of 8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate?
The InChIKey is PYNCMPUDZHHRNB-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H27NO5/c1-15(2,3)22-14(20)17-9-7-16(8-10-17)6-5-11(12(16)18)13(19)21-4/h11-12,18H,5-10H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of 8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate?
8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate has a molecular weight of 313.39 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate is sourced from PubChem (CID 97111241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).