(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carboxylic acid

C7H13FN2O2 — CID 175112596

IUPAC(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carboxylic acid
SMILESCN(C)[C@@H]1CN(C(=O)O)C[C@@H]1F
InChIInChI=1S/C7H13FN2O2/c1-9(2)6-4-10(7(11)12)3-5(6)8/h5-6H,3-4H2,1-2H3,(H,11,12)/t5-,6+/m0/s1
InChIKeyJFGPNPGTYCSBEG-NTSWFWBYSA-N
MW176.19 g/mol
LogP0.25
Rot. Bonds1

About (3R,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carboxylic acid

(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 175112596) has the molecular formula C7H13FN2O2 and a molecular weight of 176.19 g/mol. Its IUPAC name is (3R,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID175112596
Molecular FormulaC7H13FN2O2
Molecular Weight176.19 g/mol
Exact Mass176.10
IUPAC Name(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carboxylic acid
SMILESCN(C)[C@@H]1CN(C(=O)O)C[C@@H]1F
InChIInChI=1S/C7H13FN2O2/c1-9(2)6-4-10(7(11)12)3-5(6)8/h5-6H,3-4H2,1-2H3,(H,11,12)/t5-,6+/m0/s1
InChIKeyJFGPNPGTYCSBEG-NTSWFWBYSA-N
XLogP0.25
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carboxylic acid (CID 175112596) is (3R,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carboxylic acid is CN(C)[C@@H]1CN(C(=O)O)C[C@@H]1F.
What is the InChIKey of (3R,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is JFGPNPGTYCSBEG-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H13FN2O2/c1-9(2)6-4-10(7(11)12)3-5(6)8/h5-6H,3-4H2,1-2H3,(H,11,12)/t5-,6+/m0/s1.
What are the key properties of (3R,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carboxylic acid?
(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 176.19 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175112596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).