3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propanoic acid

C9H17NO4 — CID 59971160

IUPAC3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propanoic acid
SMILESCO[C@@H]1C[C@@H](CO)N(CCC(=O)O)C1
InChIInChI=1S/C9H17NO4/c1-14-8-4-7(6-11)10(5-8)3-2-9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13)/t7-,8+/m0/s1
InChIKeyOCHUMKYGULLVDS-JGVFFNPUSA-N
MW203.24 g/mol
LogP-0.46
Rot. Bonds5

About 3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propanoic acid

3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propanoic acid (PubChem CID 59971160) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propanoic acid
PubChem CID59971160
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propanoic acid
SMILESCO[C@@H]1C[C@@H](CO)N(CCC(=O)O)C1
InChIInChI=1S/C9H17NO4/c1-14-8-4-7(6-11)10(5-8)3-2-9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13)/t7-,8+/m0/s1
InChIKeyOCHUMKYGULLVDS-JGVFFNPUSA-N
XLogP-0.46
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propanoic acid (CID 59971160) is 3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propanoic acid is CO[C@@H]1C[C@@H](CO)N(CCC(=O)O)C1.
What is the InChIKey of 3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propanoic acid?
The InChIKey is OCHUMKYGULLVDS-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H17NO4/c1-14-8-4-7(6-11)10(5-8)3-2-9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13)/t7-,8+/m0/s1.
What are the key properties of 3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propanoic acid?
3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propanoic acid has a molecular weight of 203.24 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59971160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).