3-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid

C12H23NO3 — CID 162751135

IUPAC3-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESCC(C)N1CC[C@H](C)[C@H]1COCCC(=O)O
InChIInChI=1S/C12H23NO3/c1-9(2)13-6-4-10(3)11(13)8-16-7-5-12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyLNPDCTJAWIZOBC-WDEREUQCSA-N
MW229.32 g/mol
LogP1.60
Rot. Bonds6

About 3-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid

3-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 162751135) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID162751135
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESCC(C)N1CC[C@H](C)[C@H]1COCCC(=O)O
InChIInChI=1S/C12H23NO3/c1-9(2)13-6-4-10(3)11(13)8-16-7-5-12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyLNPDCTJAWIZOBC-WDEREUQCSA-N
XLogP1.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.60
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-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid (CID 162751135) is 3-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid is CC(C)N1CC[C@H](C)[C@H]1COCCC(=O)O.
What is the InChIKey of 3-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is LNPDCTJAWIZOBC-WDEREUQCSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(2)13-6-4-10(3)11(13)8-16-7-5-12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11+/m0/s1.
What are the key properties of 3-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 162751135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).