4-butyl-4-fluoropyrrolidine-1,2-dicarboxylic acid

C10H16FNO4 — CID 21076073

IUPAC4-butyl-4-fluoropyrrolidine-1,2-dicarboxylic acid
SMILESCCCCC1(F)CC(C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C10H16FNO4/c1-2-3-4-10(11)5-7(8(13)14)12(6-10)9(15)16/h7H,2-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyLWYUAXHPAAAKMX-UHFFFAOYSA-N
MW233.24 g/mol
LogP1.72
Rot. Bonds4

About 4-butyl-4-fluoropyrrolidine-1,2-dicarboxylic acid

4-butyl-4-fluoropyrrolidine-1,2-dicarboxylic acid (PubChem CID 21076073) has the molecular formula C10H16FNO4 and a molecular weight of 233.24 g/mol. Its IUPAC name is 4-butyl-4-fluoropyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-butyl-4-fluoropyrrolidine-1,2-dicarboxylic acid
PubChem CID21076073
Molecular FormulaC10H16FNO4
Molecular Weight233.24 g/mol
Exact Mass233.11
IUPAC Name4-butyl-4-fluoropyrrolidine-1,2-dicarboxylic acid
SMILESCCCCC1(F)CC(C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C10H16FNO4/c1-2-3-4-10(11)5-7(8(13)14)12(6-10)9(15)16/h7H,2-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyLWYUAXHPAAAKMX-UHFFFAOYSA-N
XLogP1.72
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Tumonoic Acid D
CID 25111481
Capryloyl proline
CID 18632639
1-Cyclohexanecarbonylpyrrolidine-2-carboxylic acid
CID 4627654
2-[(Tert-butoxy)carbonyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 58262708
2-(tert-Butoxycarbonyl)-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
6-((Tert-butoxy)carbonyl)-6-azaspiro(3.4)octane-7-carboxylic acid
CID 136576033
rac-(2R,4R)-1-[(tert-butoxy)carbonyl]-4-(cyclobutylmethyl)pyrrolidine-2-carboxylic acid
CID 138991349
(2R)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 155802095
4-Propyl hygric acid
CID 22798271
rac-(2R,4R)-1-((tert-butoxy)carbonyl)-4-ethylpyrrolidine-2-carboxylic acid
CID 124564947
3-{1-[(Tert-butoxy)carbonyl]-5-(methoxycarbonyl)pyrrolidin-3-yl}propanoic acid
CID 137698915
2-((Tert-butoxy)carbonyl)-2-azaspiro(4.4)nonane-1-carboxylic acid
CID 139017803

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-fluoropyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of 4-butyl-4-fluoropyrrolidine-1,2-dicarboxylic acid (CID 21076073) is 4-butyl-4-fluoropyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-butyl-4-fluoropyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for 4-butyl-4-fluoropyrrolidine-1,2-dicarboxylic acid is CCCCC1(F)CC(C(=O)O)N(C(=O)O)C1.
What is the InChIKey of 4-butyl-4-fluoropyrrolidine-1,2-dicarboxylic acid?
The InChIKey is LWYUAXHPAAAKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO4/c1-2-3-4-10(11)5-7(8(13)14)12(6-10)9(15)16/h7H,2-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-butyl-4-fluoropyrrolidine-1,2-dicarboxylic acid?
4-butyl-4-fluoropyrrolidine-1,2-dicarboxylic acid has a molecular weight of 233.24 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-fluoropyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 21076073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).