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

C12H21NO4 — CID 117169101

IUPAC3-[2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
SMILESCN1CCCC1CC1OCC(CCC(=O)O)O1
InChIInChI=1S/C12H21NO4/c1-13-6-2-3-9(13)7-12-16-8-10(17-12)4-5-11(14)15/h9-10,12H,2-8H2,1H3,(H,14,15)
InChIKeyYDIWWTJZQOSOTR-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.08
Rot. Bonds5

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

3-[2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117169101) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117169101
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
SMILESCN1CCCC1CC1OCC(CCC(=O)O)O1
InChIInChI=1S/C12H21NO4/c1-13-6-2-3-9(13)7-12-16-8-10(17-12)4-5-11(14)15/h9-10,12H,2-8H2,1H3,(H,14,15)
InChIKeyYDIWWTJZQOSOTR-UHFFFAOYSA-N
XLogP1.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.08
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-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid (CID 117169101) is 3-[2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid is CN1CCCC1CC1OCC(CCC(=O)O)O1.
What is the InChIKey of 3-[2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is YDIWWTJZQOSOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-13-6-2-3-9(13)7-12-16-8-10(17-12)4-5-11(14)15/h9-10,12H,2-8H2,1H3,(H,14,15).
What are the key properties of 3-[2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
3-[2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117169101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).