methyl 3-(5-oxaspiro[3.5]nonan-8-ylamino)butanoate

C13H23NO3 — CID 113357595

IUPACmethyl 3-(5-oxaspiro[3.5]nonan-8-ylamino)butanoate
SMILESCOC(=O)CC(C)NC1CCOC2(CCC2)C1
InChIInChI=1S/C13H23NO3/c1-10(8-12(15)16-2)14-11-4-7-17-13(9-11)5-3-6-13/h10-11,14H,3-9H2,1-2H3
InChIKeyFHIWHKUOAYQWFW-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.63
Rot. Bonds4

About methyl 3-(5-oxaspiro[3.5]nonan-8-ylamino)butanoate

methyl 3-(5-oxaspiro[3.5]nonan-8-ylamino)butanoate (PubChem CID 113357595) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 3-(5-oxaspiro[3.5]nonan-8-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-(5-oxaspiro[3.5]nonan-8-ylamino)butanoate
PubChem CID113357595
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl 3-(5-oxaspiro[3.5]nonan-8-ylamino)butanoate
SMILESCOC(=O)CC(C)NC1CCOC2(CCC2)C1
InChIInChI=1S/C13H23NO3/c1-10(8-12(15)16-2)14-11-4-7-17-13(9-11)5-3-6-13/h10-11,14H,3-9H2,1-2H3
InChIKeyFHIWHKUOAYQWFW-UHFFFAOYSA-N
XLogP1.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-oxaspiro[3.5]nonan-8-ylamino)butanoate?
The IUPAC name of methyl 3-(5-oxaspiro[3.5]nonan-8-ylamino)butanoate (CID 113357595) is methyl 3-(5-oxaspiro[3.5]nonan-8-ylamino)butanoate.
What is the SMILES notation for methyl 3-(5-oxaspiro[3.5]nonan-8-ylamino)butanoate?
The canonical SMILES for methyl 3-(5-oxaspiro[3.5]nonan-8-ylamino)butanoate is COC(=O)CC(C)NC1CCOC2(CCC2)C1.
What is the InChIKey of methyl 3-(5-oxaspiro[3.5]nonan-8-ylamino)butanoate?
The InChIKey is FHIWHKUOAYQWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-10(8-12(15)16-2)14-11-4-7-17-13(9-11)5-3-6-13/h10-11,14H,3-9H2,1-2H3.
What are the key properties of methyl 3-(5-oxaspiro[3.5]nonan-8-ylamino)butanoate?
methyl 3-(5-oxaspiro[3.5]nonan-8-ylamino)butanoate has a molecular weight of 241.33 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-oxaspiro[3.5]nonan-8-ylamino)butanoate is sourced from PubChem (CID 113357595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).