3-hydroxy-2-(pyrrolidin-1-ylmethyl)butanoic acid

C9H17NO3 — CID 66704723

IUPAC3-hydroxy-2-(pyrrolidin-1-ylmethyl)butanoic acid
SMILESCC(O)C(CN1CCCC1)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(11)8(9(12)13)6-10-4-2-3-5-10/h7-8,11H,2-6H2,1H3,(H,12,13)
InChIKeyWSGQRLDNOWMZIF-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.16
Rot. Bonds4

About 3-hydroxy-2-(pyrrolidin-1-ylmethyl)butanoic acid

3-hydroxy-2-(pyrrolidin-1-ylmethyl)butanoic acid (PubChem CID 66704723) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-hydroxy-2-(pyrrolidin-1-ylmethyl)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(pyrrolidin-1-ylmethyl)butanoic acid
PubChem CID66704723
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-hydroxy-2-(pyrrolidin-1-ylmethyl)butanoic acid
SMILESCC(O)C(CN1CCCC1)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(11)8(9(12)13)6-10-4-2-3-5-10/h7-8,11H,2-6H2,1H3,(H,12,13)
InChIKeyWSGQRLDNOWMZIF-UHFFFAOYSA-N
XLogP0.16
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The IUPAC name of 3-hydroxy-2-(pyrrolidin-1-ylmethyl)butanoic acid (CID 66704723) is 3-hydroxy-2-(pyrrolidin-1-ylmethyl)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(pyrrolidin-1-ylmethyl)butanoic acid is CC(O)C(CN1CCCC1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The InChIKey is WSGQRLDNOWMZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(11)8(9(12)13)6-10-4-2-3-5-10/h7-8,11H,2-6H2,1H3,(H,12,13).
What are the key properties of 3-hydroxy-2-(pyrrolidin-1-ylmethyl)butanoic acid?
3-hydroxy-2-(pyrrolidin-1-ylmethyl)butanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(pyrrolidin-1-ylmethyl)butanoic acid is sourced from PubChem (CID 66704723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).