9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid

C14H23NO6 — CID 146050262

IUPAC9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)COCC(C(=O)O)O2
InChIInChI=1S/C14H23NO6/c1-13(2,3)21-12(18)15-6-4-14(5-7-15)9-19-8-10(20-14)11(16)17/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyQBLPAIVFQKWOOM-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.26
Rot. Bonds1

About 9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid

9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid (PubChem CID 146050262) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is 9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid.

Molecular Properties

Compound Name9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid
PubChem CID146050262
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)COCC(C(=O)O)O2
InChIInChI=1S/C14H23NO6/c1-13(2,3)21-12(18)15-6-4-14(5-7-15)9-19-8-10(20-14)11(16)17/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyQBLPAIVFQKWOOM-UHFFFAOYSA-N
XLogP1.26
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate
CID 154828517
tert-butyl 8-amino-6,10-dioxa-2-azaspiro[4.6]undecane-2-carboxylate
CID 178200490
tert-butyl 7-(sulfamoylmethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate
CID 165444330
8-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-8-azaspiro[5.5]undecane-2-carboxylic acid
CID 162342316
tert-butyl (2R)-2-(hydroxymethyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 94863807
tert-butyl (2R)-2-formyl-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 97305329
tert-butyl (3S)-3-bromo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 41417340
tert-butyl 4-amino-2-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 71565256
tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 171372841
tert-butyl 2-(bromomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 138987543
tert-butyl 3-(ethylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 170119756
(8S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,9-dioxa-6-azaspiro[3.6]decane-8-carboxylic acid
CID 171841249

Frequently Asked Questions

What is the IUPAC name of 9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid?
The IUPAC name of 9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid (CID 146050262) is 9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid.
What is the SMILES notation for 9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid?
The canonical SMILES for 9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(CC1)COCC(C(=O)O)O2.
What is the InChIKey of 9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid?
The InChIKey is QBLPAIVFQKWOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6/c1-13(2,3)21-12(18)15-6-4-14(5-7-15)9-19-8-10(20-14)11(16)17/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid?
9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-9-azaspiro[5.5]undecane-2-carboxylic acid is sourced from PubChem (CID 146050262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).