3-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid

C15H27NO4 — CID 117168713

IUPAC3-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
SMILESCC(C)N1CCC(CC2OCC(CCC(=O)O)O2)CC1
InChIInChI=1S/C15H27NO4/c1-11(2)16-7-5-12(6-8-16)9-15-19-10-13(20-15)3-4-14(17)18/h11-13,15H,3-10H2,1-2H3,(H,17,18)
InChIKeyAVOCQXIGBABMAQ-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.10
Rot. Bonds6

About 3-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid

3-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117168713) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117168713
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name3-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
SMILESCC(C)N1CCC(CC2OCC(CCC(=O)O)O2)CC1
InChIInChI=1S/C15H27NO4/c1-11(2)16-7-5-12(6-8-16)9-15-19-10-13(20-15)3-4-14(17)18/h11-13,15H,3-10H2,1-2H3,(H,17,18)
InChIKeyAVOCQXIGBABMAQ-UHFFFAOYSA-N
XLogP2.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid (CID 117168713) is 3-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid is CC(C)N1CCC(CC2OCC(CCC(=O)O)O2)CC1.
What is the InChIKey of 3-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is AVOCQXIGBABMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-11(2)16-7-5-12(6-8-16)9-15-19-10-13(20-15)3-4-14(17)18/h11-13,15H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
3-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 285.38 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117168713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).