methyl 2-(5-azaspiro[2.4]heptan-7-ylmethylamino)butanoate

C12H22N2O2 — CID 165456972

IUPACmethyl 2-(5-azaspiro[2.4]heptan-7-ylmethylamino)butanoate
SMILESCCC(NCC1CNCC12CC2)C(=O)OC
InChIInChI=1S/C12H22N2O2/c1-3-10(11(15)16-2)14-7-9-6-13-8-12(9)4-5-12/h9-10,13-14H,3-8H2,1-2H3
InChIKeyYZAKTRQKEAXSES-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.53
Rot. Bonds5

About methyl 2-(5-azaspiro[2.4]heptan-7-ylmethylamino)butanoate

methyl 2-(5-azaspiro[2.4]heptan-7-ylmethylamino)butanoate (PubChem CID 165456972) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2-(5-azaspiro[2.4]heptan-7-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(5-azaspiro[2.4]heptan-7-ylmethylamino)butanoate
PubChem CID165456972
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namemethyl 2-(5-azaspiro[2.4]heptan-7-ylmethylamino)butanoate
SMILESCCC(NCC1CNCC12CC2)C(=O)OC
InChIInChI=1S/C12H22N2O2/c1-3-10(11(15)16-2)14-7-9-6-13-8-12(9)4-5-12/h9-10,13-14H,3-8H2,1-2H3
InChIKeyYZAKTRQKEAXSES-UHFFFAOYSA-N
XLogP0.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-azaspiro[2.4]heptan-7-ylmethylamino)butanoate?
The IUPAC name of methyl 2-(5-azaspiro[2.4]heptan-7-ylmethylamino)butanoate (CID 165456972) is methyl 2-(5-azaspiro[2.4]heptan-7-ylmethylamino)butanoate.
What is the SMILES notation for methyl 2-(5-azaspiro[2.4]heptan-7-ylmethylamino)butanoate?
The canonical SMILES for methyl 2-(5-azaspiro[2.4]heptan-7-ylmethylamino)butanoate is CCC(NCC1CNCC12CC2)C(=O)OC.
What is the InChIKey of methyl 2-(5-azaspiro[2.4]heptan-7-ylmethylamino)butanoate?
The InChIKey is YZAKTRQKEAXSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-3-10(11(15)16-2)14-7-9-6-13-8-12(9)4-5-12/h9-10,13-14H,3-8H2,1-2H3.
What are the key properties of methyl 2-(5-azaspiro[2.4]heptan-7-ylmethylamino)butanoate?
methyl 2-(5-azaspiro[2.4]heptan-7-ylmethylamino)butanoate has a molecular weight of 226.32 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-azaspiro[2.4]heptan-7-ylmethylamino)butanoate is sourced from PubChem (CID 165456972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).