3-[(3-methylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid

C12H21NO3 — CID 63747250

IUPAC3-[(3-methylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid
SMILESCC1CCN(CC2(C(=O)O)CCCOC2)C1
InChIInChI=1S/C12H21NO3/c1-10-3-5-13(7-10)8-12(11(14)15)4-2-6-16-9-12/h10H,2-9H2,1H3,(H,14,15)
InChIKeyCCNZLXUDBFGDHC-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.21
Rot. Bonds3

About 3-[(3-methylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid

3-[(3-methylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid (PubChem CID 63747250) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-[(3-methylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid
PubChem CID63747250
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-[(3-methylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid
SMILESCC1CCN(CC2(C(=O)O)CCCOC2)C1
InChIInChI=1S/C12H21NO3/c1-10-3-5-13(7-10)8-12(11(14)15)4-2-6-16-9-12/h10H,2-9H2,1H3,(H,14,15)
InChIKeyCCNZLXUDBFGDHC-UHFFFAOYSA-N
XLogP1.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid
CID 63745038
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 79183754
3-[(3-methoxypiperidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 102967452
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid
CID 81200543
3-[(4-methoxypiperidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 55056174
1-[(4-methylazepan-1-yl)methyl]cyclopentane-1-carboxylic acid
CID 63622664
3-[(3,3-dimethylmorpholin-4-yl)methyl]oxane-3-carboxylic acid
CID 55242826
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid
CID 63746748
N-methyl-1-[3-[(3-methylpyrrolidin-1-yl)methyl]oxan-3-yl]methanamine
CID 63740313
3-[(3-phenylpyrrolidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 62272327
3-[(2-methylpyrrolidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 62271543
3-[[methyl-(3-methylcyclohexyl)amino]methyl]oxane-3-carboxylic acid
CID 55242439

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[(3-methylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid (CID 63747250) is 3-[(3-methylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[(3-methylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[(3-methylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid is CC1CCN(CC2(C(=O)O)CCCOC2)C1.
What is the InChIKey of 3-[(3-methylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid?
The InChIKey is CCNZLXUDBFGDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-10-3-5-13(7-10)8-12(11(14)15)4-2-6-16-9-12/h10H,2-9H2,1H3,(H,14,15).
What are the key properties of 3-[(3-methylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid?
3-[(3-methylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 63747250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).