3-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid

C12H21NO3 — CID 102899126

IUPAC3-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCC1CCC2(CCCC2)O1
InChIInChI=1S/C12H21NO3/c14-11(15)4-8-13-9-10-3-7-12(16-10)5-1-2-6-12/h10,13H,1-9H2,(H,14,15)
InChIKeyBZQRJOWVAAVZJZ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.54
Rot. Bonds5

About 3-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid

3-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid (PubChem CID 102899126) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid
PubChem CID102899126
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCC1CCC2(CCCC2)O1
InChIInChI=1S/C12H21NO3/c14-11(15)4-8-13-9-10-3-7-12(16-10)5-1-2-6-12/h10,13H,1-9H2,(H,14,15)
InChIKeyBZQRJOWVAAVZJZ-UHFFFAOYSA-N
XLogP1.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-3-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanamide
CID 102897771
N-(2-methylpropyl)-3-(1-oxaspiro[4.5]decan-2-ylmethylamino)propanamide
CID 102897768
2-bromo-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102900965
N'-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethane-1,2-diamine
CID 102897171
N-cyclopropyl-4-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanamide
CID 102897486
N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine
CID 102896610
2-cyclopropyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)ethanamine
CID 102897426
2-cyclobutyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102897828
3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid
CID 102899699
2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)-N-propan-2-ylacetamide
CID 102896860
2-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)ethanamine
CID 102896547
3-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]cyclobutan-1-ol
CID 102897450

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid?
The IUPAC name of 3-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid (CID 102899126) is 3-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 3-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid?
The canonical SMILES for 3-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid is O=C(O)CCNCC1CCC2(CCCC2)O1.
What is the InChIKey of 3-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid?
The InChIKey is BZQRJOWVAAVZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c14-11(15)4-8-13-9-10-3-7-12(16-10)5-1-2-6-12/h10,13H,1-9H2,(H,14,15).
What are the key properties of 3-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid?
3-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 102899126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).