(3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid

C6H9F2NO2 — CID 54595330

IUPAC(3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CNC[C@H]1C(F)F
InChIInChI=1S/C6H9F2NO2/c7-5(8)3-1-9-2-4(3)6(10)11/h3-5,9H,1-2H2,(H,10,11)/t3-,4-/m1/s1
InChIKeyGWUOTCZXZDZSIG-QWWZWVQMSA-N
MW165.14 g/mol
LogP0.17
Rot. Bonds2

About (3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 54595330) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is (3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID54595330
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name(3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CNC[C@H]1C(F)F
InChIInChI=1S/C6H9F2NO2/c7-5(8)3-1-9-2-4(3)6(10)11/h3-5,9H,1-2H2,(H,10,11)/t3-,4-/m1/s1
InChIKeyGWUOTCZXZDZSIG-QWWZWVQMSA-N
XLogP0.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-Pyrrolidinecarboxylic acid
CID 3034645
(3R)-3-Pyrrolidinecarboxylic acid
CID 1501970
cis-3,4-Pyrrolidinedicarboxylic acid
CID 1515155
rac-(3R,4R)-4-methylpyrrolidine-3-carboxylic acid
CID 1512685
4,4-Dimethyl-pyrrolidine-3-carboxylic acid
CID 5103410
(3R)-pyrrolidine-3-carboxylic acid hydrochloride
CID 43810916
Pyrrolidine-3-carboxylic acid hydrochloride
CID 44890816
3-(Trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 45026867
3-(Trifluoromethyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 47002768
4,4-Dimethylpyrrolidine-3-carboxylic acid hydrochloride
CID 56763825
(3S,4S)-4-(Trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 90424808
Pyrrolidine-3,4-dicarboxylic Acid
CID 5067945

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid (CID 54595330) is (3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CNC[C@H]1C(F)F.
What is the InChIKey of (3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GWUOTCZXZDZSIG-QWWZWVQMSA-N. The full InChI is InChI=1S/C6H9F2NO2/c7-5(8)3-1-9-2-4(3)6(10)11/h3-5,9H,1-2H2,(H,10,11)/t3-,4-/m1/s1.
What are the key properties of (3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 165.14 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54595330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).