4-butyl-4-hydroxypyrrolidine-2-carboxylic acid

C9H17NO3 — CID 18446434

IUPAC4-butyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCC1(O)CNC(C(=O)O)C1
InChIInChI=1S/C9H17NO3/c1-2-3-4-9(13)5-7(8(11)12)10-6-9/h7,10,13H,2-6H2,1H3,(H,11,12)
InChIKeySPTBPDCEXOMYAW-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.35
Rot. Bonds4

About 4-butyl-4-hydroxypyrrolidine-2-carboxylic acid

4-butyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 18446434) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-butyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-butyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID18446434
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name4-butyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCC1(O)CNC(C(=O)O)C1
InChIInChI=1S/C9H17NO3/c1-2-3-4-9(13)5-7(8(11)12)10-6-9/h7,10,13H,2-6H2,1H3,(H,11,12)
InChIKeySPTBPDCEXOMYAW-UHFFFAOYSA-N
XLogP0.35
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 4-butyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 18446434) is 4-butyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-butyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-butyl-4-hydroxypyrrolidine-2-carboxylic acid is CCCCC1(O)CNC(C(=O)O)C1.
What is the InChIKey of 4-butyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is SPTBPDCEXOMYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-2-3-4-9(13)5-7(8(11)12)10-6-9/h7,10,13H,2-6H2,1H3,(H,11,12).
What are the key properties of 4-butyl-4-hydroxypyrrolidine-2-carboxylic acid?
4-butyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 187.24 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18446434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).