tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

C25H40N2O7 — CID 158632210

IUPACtert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESCC(=O)[C@@H]1CC2(CC2)CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)O
InChIInChI=1S/C13H21NO3.C12H19NO4/c1-9(15)10-7-13(5-6-13)8-14(10)11(16)17-12(2,3)4;1-11(2,3)17-10(16)13-7-12(4-5-12)6-8(13)9(14)15/h10H,5-8H2,1-4H3;8H,4-7H2,1-3H3,(H,14,15)/t10-;8-/m00/s1
InChIKeyHZIKPFQOWOXFPH-LFRTUGGPSA-N
MW480.60 g/mol
LogP4.23
Rot. Bonds2

About tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (PubChem CID 158632210) has the molecular formula C25H40N2O7 and a molecular weight of 480.60 g/mol. Its IUPAC name is tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
PubChem CID158632210
Molecular FormulaC25H40N2O7
Molecular Weight480.60 g/mol
Exact Mass480.28
IUPAC Nametert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESCC(=O)[C@@H]1CC2(CC2)CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)O
InChIInChI=1S/C13H21NO3.C12H19NO4/c1-9(15)10-7-13(5-6-13)8-14(10)11(16)17-12(2,3)4;1-11(2,3)17-10(16)13-7-12(4-5-12)6-8(13)9(14)15/h10H,5-8H2,1-4H3;8H,4-7H2,1-3H3,(H,14,15)/t10-;8-/m00/s1
InChIKeyHZIKPFQOWOXFPH-LFRTUGGPSA-N
XLogP4.23
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
potassium;methane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158891517
(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 163321517
tert-butyl 6-prop-1-en-2-yl-5-azaspiro[2.4]heptane-5-carboxylate
CID 118333554
(7S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-7-carboxylic acid
CID 66848235
lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate
CID 158104124
tert-butyl 2-acetyl-4,4-dimethylpyrrolidine-1-carboxylate
CID 76789699
(2R,4S)-4-hydroxy-4-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166799437
(3S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 69045674
(7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid
CID 97301654
5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate
CID 123726934
(5R,8S)-10,10-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
CID 58363278

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
The IUPAC name of tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (CID 158632210) is tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.
What is the SMILES notation for tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
The canonical SMILES for tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is CC(=O)[C@@H]1CC2(CC2)CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)O.
What is the InChIKey of tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
The InChIKey is HZIKPFQOWOXFPH-LFRTUGGPSA-N. The full InChI is InChI=1S/C13H21NO3.C12H19NO4/c1-9(15)10-7-13(5-6-13)8-14(10)11(16)17-12(2,3)4;1-11(2,3)17-10(16)13-7-12(4-5-12)6-8(13)9(14)15/h10H,5-8H2,1-4H3;8H,4-7H2,1-3H3,(H,14,15)/t10-;8-/m00/s1.
What are the key properties of tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid has a molecular weight of 480.60 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is sourced from PubChem (CID 158632210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).