3-[(2S)-1-butan-2-ylpyrrolidin-2-yl]propanoic acid

C11H21NO2 — CID 174164478

IUPAC3-[(2S)-1-butan-2-ylpyrrolidin-2-yl]propanoic acid
SMILESCCC(C)N1CCC[C@H]1CCC(=O)O
InChIInChI=1S/C11H21NO2/c1-3-9(2)12-8-4-5-10(12)6-7-11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)/t9?,10-/m0/s1
InChIKeyQIQAQTZMKMWZPH-AXDSSHIGSA-N
MW199.29 g/mol
LogP2.11
Rot. Bonds5

About 3-[(2S)-1-butan-2-ylpyrrolidin-2-yl]propanoic acid

3-[(2S)-1-butan-2-ylpyrrolidin-2-yl]propanoic acid (PubChem CID 174164478) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 3-[(2S)-1-butan-2-ylpyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-butan-2-ylpyrrolidin-2-yl]propanoic acid
PubChem CID174164478
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name3-[(2S)-1-butan-2-ylpyrrolidin-2-yl]propanoic acid
SMILESCCC(C)N1CCC[C@H]1CCC(=O)O
InChIInChI=1S/C11H21NO2/c1-3-9(2)12-8-4-5-10(12)6-7-11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)/t9?,10-/m0/s1
InChIKeyQIQAQTZMKMWZPH-AXDSSHIGSA-N
XLogP2.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-butan-2-ylpyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-butan-2-ylpyrrolidin-2-yl]propanoic acid (CID 174164478) is 3-[(2S)-1-butan-2-ylpyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-butan-2-ylpyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-butan-2-ylpyrrolidin-2-yl]propanoic acid is CCC(C)N1CCC[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(2S)-1-butan-2-ylpyrrolidin-2-yl]propanoic acid?
The InChIKey is QIQAQTZMKMWZPH-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H21NO2/c1-3-9(2)12-8-4-5-10(12)6-7-11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)/t9?,10-/m0/s1.
What are the key properties of 3-[(2S)-1-butan-2-ylpyrrolidin-2-yl]propanoic acid?
3-[(2S)-1-butan-2-ylpyrrolidin-2-yl]propanoic acid has a molecular weight of 199.29 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-butan-2-ylpyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 174164478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).