3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid

C9H14FNO4 — CID 91344277

IUPAC3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid
SMILESCCC1(C(=O)O)CN(C(=O)O)CC1CF
InChIInChI=1S/C9H14FNO4/c1-2-9(7(12)13)5-11(8(14)15)4-6(9)3-10/h6H,2-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyYZPMQUFFDNJAHF-UHFFFAOYSA-N
MW219.21 g/mol
LogP1.05
Rot. Bonds3

About 3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid

3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid (PubChem CID 91344277) has the molecular formula C9H14FNO4 and a molecular weight of 219.21 g/mol. Its IUPAC name is 3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid
PubChem CID91344277
Molecular FormulaC9H14FNO4
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid
SMILESCCC1(C(=O)O)CN(C(=O)O)CC1CF
InChIInChI=1S/C9H14FNO4/c1-2-9(7(12)13)5-11(8(14)15)4-6(9)3-10/h6H,2-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyYZPMQUFFDNJAHF-UHFFFAOYSA-N
XLogP1.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-ethyl-2-fluorocyclopropane-1-carboxylic acid
CID 155897633
3-amino-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 84809861
4-hydroxy-3-methylpyrrolidine-1,3-dicarboxylic acid
CID 91142406
(3S,4S)-4-ethyl-3-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 178194533
1-ethyl-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 83826508
3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid
CID 175882393
3-(2-fluoroethoxy)azetidine-1-carboxylic acid
CID 142766696
(3S,4S)-3-tert-butyl-4-(dimethylamino)-3-hydroxypyrrolidine-1-carboxylic acid
CID 129314416
4-amino-3-ethylpiperidine-1-carboxylic acid
CID 90001260
1-ethyl-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 122670168
1,2-diethylcyclohexane-1,4-dicarboxylic acid
CID 67649283
(3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid
CID 129072489

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of 3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid (CID 91344277) is 3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for 3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for 3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid is CCC1(C(=O)O)CN(C(=O)O)CC1CF.
What is the InChIKey of 3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid?
The InChIKey is YZPMQUFFDNJAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO4/c1-2-9(7(12)13)5-11(8(14)15)4-6(9)3-10/h6H,2-5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid?
3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid has a molecular weight of 219.21 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 91344277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).