4-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylic acid

C10H16FNO4 — CID 168881108

IUPAC4-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)C1(F)CNC(C(=O)O)C1
InChIInChI=1S/C10H16FNO4/c1-2-3-4-16-9(15)10(11)5-7(8(13)14)12-6-10/h7,12H,2-6H2,1H3,(H,13,14)
InChIKeyPOCDGHKJNPJXNP-UHFFFAOYSA-N
MW233.24 g/mol
LogP0.48
Rot. Bonds5

About 4-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylic acid

4-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 168881108) has the molecular formula C10H16FNO4 and a molecular weight of 233.24 g/mol. Its IUPAC name is 4-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID168881108
Molecular FormulaC10H16FNO4
Molecular Weight233.24 g/mol
Exact Mass233.11
IUPAC Name4-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)C1(F)CNC(C(=O)O)C1
InChIInChI=1S/C10H16FNO4/c1-2-3-4-16-9(15)10(11)5-7(8(13)14)12-6-10/h7,12H,2-6H2,1H3,(H,13,14)
InChIKeyPOCDGHKJNPJXNP-UHFFFAOYSA-N
XLogP0.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of 4-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylic acid (CID 168881108) is 4-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylic acid is CCCCOC(=O)C1(F)CNC(C(=O)O)C1.
What is the InChIKey of 4-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is POCDGHKJNPJXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO4/c1-2-3-4-16-9(15)10(11)5-7(8(13)14)12-6-10/h7,12H,2-6H2,1H3,(H,13,14).
What are the key properties of 4-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylic acid?
4-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 233.24 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 168881108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).