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

C13H23NO4 — CID 117169103

IUPAC3-[2-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
SMILESCN1CCCC1CC1(C)OCC(CCC(=O)O)O1
InChIInChI=1S/C13H23NO4/c1-13(8-10-4-3-7-14(10)2)17-9-11(18-13)5-6-12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyWCYUPTMVPRPKBX-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.47
Rot. Bonds5

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

3-[2-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117169103) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-[2-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117169103
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-[2-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
SMILESCN1CCCC1CC1(C)OCC(CCC(=O)O)O1
InChIInChI=1S/C13H23NO4/c1-13(8-10-4-3-7-14(10)2)17-9-11(18-13)5-6-12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyWCYUPTMVPRPKBX-UHFFFAOYSA-N
XLogP1.47
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-Methyl-2-(1-methylpyrrolidin-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168417
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-Methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117168617
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
3-[2-Methyl-2-(1-propan-2-ylpyrrolidin-2-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168911
3-[2-Methyl-2-(1-methylpiperidin-2-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117169005

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid (CID 117169103) is 3-[2-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid is CN1CCCC1CC1(C)OCC(CCC(=O)O)O1.
What is the InChIKey of 3-[2-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is WCYUPTMVPRPKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(8-10-4-3-7-14(10)2)17-9-11(18-13)5-6-12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid?
3-[2-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117169103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).