3-[tert-butyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]propanoic acid

C15H27NO4 — CID 79893671

IUPAC3-[tert-butyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C1CCOC2(CCOC2)C1
InChIInChI=1S/C15H27NO4/c1-14(2,3)16(7-4-13(17)18)12-5-8-20-15(10-12)6-9-19-11-15/h12H,4-11H2,1-3H3,(H,17,18)
InChIKeyZXHJCGYPCANIEG-UHFFFAOYSA-N
MW285.38 g/mol
LogP1.90
Rot. Bonds4

About 3-[tert-butyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]propanoic acid

3-[tert-butyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]propanoic acid (PubChem CID 79893671) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-[tert-butyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]propanoic acid
PubChem CID79893671
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name3-[tert-butyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C1CCOC2(CCOC2)C1
InChIInChI=1S/C15H27NO4/c1-14(2,3)16(7-4-13(17)18)12-5-8-20-15(10-12)6-9-19-11-15/h12H,4-11H2,1-3H3,(H,17,18)
InChIKeyZXHJCGYPCANIEG-UHFFFAOYSA-N
XLogP1.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]propanoic acid (CID 79893671) is 3-[tert-butyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C1CCOC2(CCOC2)C1.
What is the InChIKey of 3-[tert-butyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]propanoic acid?
The InChIKey is ZXHJCGYPCANIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-14(2,3)16(7-4-13(17)18)12-5-8-20-15(10-12)6-9-19-11-15/h12H,4-11H2,1-3H3,(H,17,18).
What are the key properties of 3-[tert-butyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]propanoic acid?
3-[tert-butyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]propanoic acid has a molecular weight of 285.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(2,6-dioxaspiro[4.5]decan-9-yl)amino]propanoic acid is sourced from PubChem (CID 79893671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).