1-butoxycarbonyl-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid

C11H18FNO5 — CID 126623219

IUPAC1-butoxycarbonyl-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)N1CC(F)(CO)CC1C(=O)O
InChIInChI=1S/C11H18FNO5/c1-2-3-4-18-10(17)13-6-11(12,7-14)5-8(13)9(15)16/h8,14H,2-7H2,1H3,(H,15,16)
InChIKeySZKKFDVRCAJSSX-UHFFFAOYSA-N
MW263.26 g/mol
LogP0.78
Rot. Bonds5

About 1-butoxycarbonyl-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid

1-butoxycarbonyl-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 126623219) has the molecular formula C11H18FNO5 and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-butoxycarbonyl-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-butoxycarbonyl-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID126623219
Molecular FormulaC11H18FNO5
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name1-butoxycarbonyl-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)N1CC(F)(CO)CC1C(=O)O
InChIInChI=1S/C11H18FNO5/c1-2-3-4-18-10(17)13-6-11(12,7-14)5-8(13)9(15)16/h8,14H,2-7H2,1H3,(H,15,16)
InChIKeySZKKFDVRCAJSSX-UHFFFAOYSA-N
XLogP0.78
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 50.78
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 1-butoxycarbonyl-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-butoxycarbonyl-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid (CID 126623219) is 1-butoxycarbonyl-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-butoxycarbonyl-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-butoxycarbonyl-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid is CCCCOC(=O)N1CC(F)(CO)CC1C(=O)O.
What is the InChIKey of 1-butoxycarbonyl-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SZKKFDVRCAJSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO5/c1-2-3-4-18-10(17)13-6-11(12,7-14)5-8(13)9(15)16/h8,14H,2-7H2,1H3,(H,15,16).
What are the key properties of 1-butoxycarbonyl-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid?
1-butoxycarbonyl-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 263.26 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxycarbonyl-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 126623219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).