4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylic acid

C10H15F2NO4 — CID 21076048

IUPAC4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylic acid
SMILESCC(F)(F)CCC1CC(C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C10H15F2NO4/c1-10(11,12)3-2-6-4-7(8(14)15)13(5-6)9(16)17/h6-7H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyQHSPPWNWERKMSZ-UHFFFAOYSA-N
MW251.23 g/mol
LogP1.87
Rot. Bonds4

About 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylic acid

4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylic acid (PubChem CID 21076048) has the molecular formula C10H15F2NO4 and a molecular weight of 251.23 g/mol. Its IUPAC name is 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylic acid
PubChem CID21076048
Molecular FormulaC10H15F2NO4
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylic acid
SMILESCC(F)(F)CCC1CC(C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C10H15F2NO4/c1-10(11,12)3-2-6-4-7(8(14)15)13(5-6)9(16)17/h6-7H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyQHSPPWNWERKMSZ-UHFFFAOYSA-N
XLogP1.87
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

rac-(2R,4R)-1-[(tert-butoxy)carbonyl]-4-(cyclobutylmethyl)pyrrolidine-2-carboxylic acid
CID 138991349
4-Propyl hygric acid
CID 22798271
(2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 130192292
(2S,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 178338101
(2s,4r)-1-N-(t-butoxycarbonyl)-4-n-propylpyrrolidine-2-carboxylic
CID 10868945
(4R)-1-Methyl-4-propyl-L-proline--hydrogen chloride (1/1)
CID 22802137
(2s,4r)-1-N-(t-butoxycarbonyl)-4-i-butylpyrrolidine-2-carboxylic
CID 59554199
(2s,4r)-1-N-(t-butoxycarbonyl)-4-n-pentylpyrrolidine-2-carboxylic
CID 68522645
N-methyl-4-propylproline
CID 70627408
trans-N-methyl-4-propyl-d-proline
CID 124464529
(2S)-1-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]pyrrolidine-2-carboxylic acid
CID 121897953
Pyrrolidine-1,2alpha-dicarboxylic acid 1-(1,1-dimethyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl) ester
CID 11114938

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylic acid (CID 21076048) is 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylic acid is CC(F)(F)CCC1CC(C(=O)O)N(C(=O)O)C1.
What is the InChIKey of 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is QHSPPWNWERKMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO4/c1-10(11,12)3-2-6-4-7(8(14)15)13(5-6)9(16)17/h6-7H,2-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylic acid?
4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 251.23 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 21076048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).