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

C14H25NO4 — CID 117169105

IUPAC3-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
SMILESCC(C)N1CCCC1CC1OCC(CCC(=O)O)O1
InChIInChI=1S/C14H25NO4/c1-10(2)15-7-3-4-11(15)8-14-18-9-12(19-14)5-6-13(16)17/h10-12,14H,3-9H2,1-2H3,(H,16,17)
InChIKeyXYYOGMNMOZFZDM-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.86
Rot. Bonds6

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

3-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117169105) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117169105
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name3-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
SMILESCC(C)N1CCCC1CC1OCC(CCC(=O)O)O1
InChIInChI=1S/C14H25NO4/c1-10(2)15-7-3-4-11(15)8-14-18-9-12(19-14)5-6-13(16)17/h10-12,14H,3-9H2,1-2H3,(H,16,17)
InChIKeyXYYOGMNMOZFZDM-UHFFFAOYSA-N
XLogP1.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1-Methylpyrrolidin-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168415
3-[2-Methyl-2-(1-methylpyrrolidin-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168417
3-[2-(1-Ethylpyrrolidin-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168418
3-[2-(1-Propan-2-ylpyrrolidin-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168419
3-[2-(1-Ethylpyrrolidin-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168420
3-[2-Methyl-2-(1-propan-2-ylpyrrolidin-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168421
3-[2-[(1-Propan-2-ylpyrrolidin-3-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117168615
3-[2-(1-Methylpyrrolidin-2-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168905
3-[2-Methyl-2-(1-methylpyrrolidin-2-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168907
3-[2-(1-Ethylpyrrolidin-2-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168908
3-[2-(1-Propan-2-ylpyrrolidin-2-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168909
3-[2-(1-Ethylpyrrolidin-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168910

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid (CID 117169105) is 3-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid is CC(C)N1CCCC1CC1OCC(CCC(=O)O)O1.
What is the InChIKey of 3-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is XYYOGMNMOZFZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-10(2)15-7-3-4-11(15)8-14-18-9-12(19-14)5-6-13(16)17/h10-12,14H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
3-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 271.36 g/mol, XLogP of 1.86, 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-ylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117169105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).