3-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]propanoic acid

C9H17NO3 — CID 174111332

IUPAC3-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]propanoic acid
SMILESCN1CC[C@H](COCCC(=O)O)C1
InChIInChI=1S/C9H17NO3/c1-10-4-2-8(6-10)7-13-5-3-9(11)12/h8H,2-7H2,1H3,(H,11,12)/t8-/m0/s1
InChIKeySYOAYKYHHFJVNZ-QMMMGPOBSA-N
MW187.24 g/mol
LogP0.43
Rot. Bonds5

About 3-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]propanoic acid

3-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]propanoic acid (PubChem CID 174111332) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]propanoic acid
PubChem CID174111332
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]propanoic acid
SMILESCN1CC[C@H](COCCC(=O)O)C1
InChIInChI=1S/C9H17NO3/c1-10-4-2-8(6-10)7-13-5-3-9(11)12/h8H,2-7H2,1H3,(H,11,12)/t8-/m0/s1
InChIKeySYOAYKYHHFJVNZ-QMMMGPOBSA-N
XLogP0.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.43
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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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]propanoic acid (CID 174111332) is 3-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]propanoic acid is CN1CC[C@H](COCCC(=O)O)C1.
What is the InChIKey of 3-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]propanoic acid?
The InChIKey is SYOAYKYHHFJVNZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO3/c1-10-4-2-8(6-10)7-13-5-3-9(11)12/h8H,2-7H2,1H3,(H,11,12)/t8-/m0/s1.
What are the key properties of 3-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]propanoic acid?
3-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]propanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]propanoic acid is sourced from PubChem (CID 174111332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).