(8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid

C13H21NO6 — CID 171841249

IUPAC(8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)OCC2(CCO2)C1
InChIInChI=1S/C13H21NO6/c1-12(2,3)20-11(17)14-6-9(10(15)16)18-8-13(7-14)4-5-19-13/h9H,4-8H2,1-3H3,(H,15,16)/t9-,13?/m0/s1
InChIKeyQDRGEHHCNTYWNO-LLTODGECSA-N
MW287.31 g/mol
LogP0.87
Rot. Bonds1

About (8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid

(8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid (PubChem CID 171841249) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is (8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid
PubChem CID171841249
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name(8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)OCC2(CCO2)C1
InChIInChI=1S/C13H21NO6/c1-12(2,3)20-11(17)14-6-9(10(15)16)18-8-13(7-14)4-5-19-13/h9H,4-8H2,1-3H3,(H,15,16)/t9-,13?/m0/s1
InChIKeyQDRGEHHCNTYWNO-LLTODGECSA-N
XLogP0.87
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid with MolForge

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Related Compounds

(2S)-6-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid
CID 176825504
(2S)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-1,4-oxazepane-2-carboxylic acid
CID 171841283
8-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-8-azaspiro[5.5]undecane-2-carboxylic acid
CID 162342316
tert-butyl 8-hydroxy-8-methyl-5-oxa-2-azaspiro[3.5]nonane-2-carboxylate
CID 155891545
9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid
CID 146050262
tert-butyl (3R,5R)-3-(hydroxymethyl)-2,6-dioxa-9-azaspiro[4.5]decane-9-carboxylate
CID 100911271
(4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 97111510
(3R,5S)-9-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-9-azaspiro[4.5]decane-3-carboxylic acid
CID 97111514
tert-butyl 2-tert-butyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 170651649
(2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid
CID 171841312
(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 97290598
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 97112153

Frequently Asked Questions

What is the IUPAC name of (8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid?
The IUPAC name of (8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid (CID 171841249) is (8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid.
What is the SMILES notation for (8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid?
The canonical SMILES for (8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)OCC2(CCO2)C1.
What is the InChIKey of (8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid?
The InChIKey is QDRGEHHCNTYWNO-LLTODGECSA-N. The full InChI is InChI=1S/C13H21NO6/c1-12(2,3)20-11(17)14-6-9(10(15)16)18-8-13(7-14)4-5-19-13/h9H,4-8H2,1-3H3,(H,15,16)/t9-,13?/m0/s1.
What are the key properties of (8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid?
(8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid is sourced from PubChem (CID 171841249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).