tert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid

C25H44N2O7 — CID 145136610

IUPACtert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid
SMILESC.CC(C)(C)OC(=O)N1C(CO)CCC12CC2.CC(C)(C)OC(=O)N1[C@H](C(=O)O)CCC12CC2
InChIInChI=1S/C12H19NO4.C12H21NO3.CH4/c1-11(2,3)17-10(16)13-8(9(14)15)4-5-12(13)6-7-12;1-11(2,3)16-10(15)13-9(8-14)4-5-12(13)6-7-12;/h8H,4-7H2,1-3H3,(H,14,15);9,14H,4-8H2,1-3H3;1H4/t8-;;/m0../s1
InChIKeyLUZOXFXMIKQBKK-JZGIKJSDSA-N
MW484.63 g/mol
LogP4.55
Rot. Bonds2

About tert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid

tert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid (PubChem CID 145136610) has the molecular formula C25H44N2O7 and a molecular weight of 484.63 g/mol. Its IUPAC name is tert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid
PubChem CID145136610
Molecular FormulaC25H44N2O7
Molecular Weight484.63 g/mol
Exact Mass484.31
IUPAC Nametert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid
SMILESC.CC(C)(C)OC(=O)N1C(CO)CCC12CC2.CC(C)(C)OC(=O)N1[C@H](C(=O)O)CCC12CC2
InChIInChI=1S/C12H19NO4.C12H21NO3.CH4/c1-11(2,3)17-10(16)13-8(9(14)15)4-5-12(13)6-7-12;1-11(2,3)16-10(15)13-9(8-14)4-5-12(13)6-7-12;/h8H,4-7H2,1-3H3,(H,14,15);9,14H,4-8H2,1-3H3;1H4/t8-;;/m0../s1
InChIKeyLUZOXFXMIKQBKK-JZGIKJSDSA-N
XLogP4.55
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid?
The IUPAC name of tert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid (CID 145136610) is tert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid.
What is the SMILES notation for tert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid?
The canonical SMILES for tert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid is C.CC(C)(C)OC(=O)N1C(CO)CCC12CC2.CC(C)(C)OC(=O)N1[C@H](C(=O)O)CCC12CC2.
What is the InChIKey of tert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid?
The InChIKey is LUZOXFXMIKQBKK-JZGIKJSDSA-N. The full InChI is InChI=1S/C12H19NO4.C12H21NO3.CH4/c1-11(2,3)17-10(16)13-8(9(14)15)4-5-12(13)6-7-12;1-11(2,3)16-10(15)13-9(8-14)4-5-12(13)6-7-12;/h8H,4-7H2,1-3H3,(H,14,15);9,14H,4-8H2,1-3H3;1H4/t8-;;/m0../s1.
What are the key properties of tert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid?
tert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid has a molecular weight of 484.63 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid is sourced from PubChem (CID 145136610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).