(3S,4R)-4-(difluoromethoxy)pyrrolidine-3-carboxylic acid

C6H9F2NO3 — CID 174209462

IUPAC(3S,4R)-4-(difluoromethoxy)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H]1OC(F)F
InChIInChI=1S/C6H9F2NO3/c7-6(8)12-4-2-9-1-3(4)5(10)11/h3-4,6,9H,1-2H2,(H,10,11)/t3-,4-/m0/s1
InChIKeyLIXOMMIHJLMMHY-IMJSIDKUSA-N
MW181.14 g/mol
LogP-0.10
Rot. Bonds3

About (3S,4R)-4-(difluoromethoxy)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(difluoromethoxy)pyrrolidine-3-carboxylic acid (PubChem CID 174209462) has the molecular formula C6H9F2NO3 and a molecular weight of 181.14 g/mol. Its IUPAC name is (3S,4R)-4-(difluoromethoxy)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(difluoromethoxy)pyrrolidine-3-carboxylic acid
PubChem CID174209462
Molecular FormulaC6H9F2NO3
Molecular Weight181.14 g/mol
Exact Mass181.06
IUPAC Name(3S,4R)-4-(difluoromethoxy)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H]1OC(F)F
InChIInChI=1S/C6H9F2NO3/c7-6(8)12-4-2-9-1-3(4)5(10)11/h3-4,6,9H,1-2H2,(H,10,11)/t3-,4-/m0/s1
InChIKeyLIXOMMIHJLMMHY-IMJSIDKUSA-N
XLogP-0.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(difluoromethoxy)piperidine-3-carboxylic acid
CID 130804723
(3S,4R)-4-aminopyrrolidine-3-carboxylic acid;dihydrochloride
CID 11424235
4-acetylpyrrolidine-3-carboxylic acid
CID 5141364
(3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride
CID 122163647
(3R,4S)-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 7146007
4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 53398420
[(1S,2S)-2-(difluoromethoxy)cyclopentyl]carbamic acid
CID 130194709
(3S,4R)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 129369631
4-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162621
(3R,4S)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 15516932
4-pentan-3-ylpyrrolidine-3-carboxylic acid
CID 63940760
(3R,4S)-4-ethylpyrrolidine-3-carboxylic acid
CID 58977392

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(difluoromethoxy)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(difluoromethoxy)pyrrolidine-3-carboxylic acid (CID 174209462) is (3S,4R)-4-(difluoromethoxy)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(difluoromethoxy)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(difluoromethoxy)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H]1OC(F)F.
What is the InChIKey of (3S,4R)-4-(difluoromethoxy)pyrrolidine-3-carboxylic acid?
The InChIKey is LIXOMMIHJLMMHY-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H9F2NO3/c7-6(8)12-4-2-9-1-3(4)5(10)11/h3-4,6,9H,1-2H2,(H,10,11)/t3-,4-/m0/s1.
What are the key properties of (3S,4R)-4-(difluoromethoxy)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(difluoromethoxy)pyrrolidine-3-carboxylic acid has a molecular weight of 181.14 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(difluoromethoxy)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 174209462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).