3-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid

C9H17NO3 — CID 169177331

IUPAC3-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESC[C@@H]1CN[C@H](COCCC(=O)O)C1
InChIInChI=1S/C9H17NO3/c1-7-4-8(10-5-7)6-13-3-2-9(11)12/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyNBVHFBFSPNIDPJ-YUMQZZPRSA-N
MW187.24 g/mol
LogP0.48
Rot. Bonds5

About 3-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid

3-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 169177331) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID169177331
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESC[C@@H]1CN[C@H](COCCC(=O)O)C1
InChIInChI=1S/C9H17NO3/c1-7-4-8(10-5-7)6-13-3-2-9(11)12/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyNBVHFBFSPNIDPJ-YUMQZZPRSA-N
XLogP0.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-2-(butoxymethyl)-4-methylpyrrolidine
CID 89165385
3-[[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid
CID 170366864
[(4R)-4-methylpyrrolidin-2-yl]methanol
CID 149144026
[(2R,4S)-4-methylpyrrolidin-2-yl]methanol;hydrochloride
CID 68644094
3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid
CID 170196684
3-[[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid
CID 170367841
3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972
2-(fluoromethyl)-4-methylpyrrolidine;hydrochloride
CID 138114248
3-[(1-methylpyrrolidin-2-yl)methoxy]propanoic acid
CID 83817688
3-[(4R)-4-methyloxolan-2-yl]oxypropanoic acid
CID 155795469
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid (CID 169177331) is 3-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid is C[C@@H]1CN[C@H](COCCC(=O)O)C1.
What is the InChIKey of 3-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is NBVHFBFSPNIDPJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7-4-8(10-5-7)6-13-3-2-9(11)12/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8-/m0/s1.
What are the key properties of 3-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 169177331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).