3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid

C10H19NO3 — CID 170367841

IUPAC3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESC[C@H]1CCN(C)[C@@H]1COCCC(=O)O
InChIInChI=1S/C10H19NO3/c1-8-3-5-11(2)9(8)7-14-6-4-10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9+/m0/s1
InChIKeyILSQQFVXDQNPSY-DTWKUNHWSA-N
MW201.27 g/mol
LogP0.82
Rot. Bonds5

About 3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid

3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 170367841) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID170367841
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESC[C@H]1CCN(C)[C@@H]1COCCC(=O)O
InChIInChI=1S/C10H19NO3/c1-8-3-5-11(2)9(8)7-14-6-4-10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9+/m0/s1
InChIKeyILSQQFVXDQNPSY-DTWKUNHWSA-N
XLogP0.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(1-methylpyrrolidin-2-yl)methoxy]propanoic acid
CID 83817688
ethane;2-(ethoxymethyl)-1,3-dimethylpyrrolidine
CID 142151943
3-[[(2S)-1-methylpiperidin-2-yl]methoxy]propanoic acid
CID 170367402
4-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
CID 170366429
3-[(4-methylmorpholin-3-yl)methoxy]propanoic acid
CID 83819579
2-[(3R)-1,3-dimethylpyrrolidin-2-yl]acetamide
CID 121479469
(1,3-dimethylpyrrolidin-2-yl)methanamine
CID 58841122
2-(bromomethyl)-1,3-dimethylpyrrolidine
CID 102785593
(2R,3R,4R)-2-(hydroxymethyl)-1,4-dimethylpiperidin-3-ol
CID 164537384
3-[3-(azetidin-1-yl)propoxy]propanoic acid
CID 166535347
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 71310695
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 91757835

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid (CID 170367841) is 3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid is C[C@H]1CCN(C)[C@@H]1COCCC(=O)O.
What is the InChIKey of 3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is ILSQQFVXDQNPSY-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H19NO3/c1-8-3-5-11(2)9(8)7-14-6-4-10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9+/m0/s1.
What are the key properties of 3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 201.27 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 170367841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).