1-(difluoromethoxy)pyrrolidine-2-carboxylic acid

C6H9F2NO3 — CID 170165836

IUPAC1-(difluoromethoxy)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1OC(F)F
InChIInChI=1S/C6H9F2NO3/c7-6(8)12-9-3-1-2-4(9)5(10)11/h4,6H,1-3H2,(H,10,11)
InChIKeyWQVZLBWKVQWLFW-UHFFFAOYSA-N
MW181.14 g/mol
LogP0.69
Rot. Bonds3

About 1-(difluoromethoxy)pyrrolidine-2-carboxylic acid

1-(difluoromethoxy)pyrrolidine-2-carboxylic acid (PubChem CID 170165836) has the molecular formula C6H9F2NO3 and a molecular weight of 181.14 g/mol. Its IUPAC name is 1-(difluoromethoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(difluoromethoxy)pyrrolidine-2-carboxylic acid
PubChem CID170165836
Molecular FormulaC6H9F2NO3
Molecular Weight181.14 g/mol
Exact Mass181.06
IUPAC Name1-(difluoromethoxy)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1OC(F)F
InChIInChI=1S/C6H9F2NO3/c7-6(8)12-9-3-1-2-4(9)5(10)11/h4,6H,1-3H2,(H,10,11)
InChIKeyWQVZLBWKVQWLFW-UHFFFAOYSA-N
XLogP0.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
CID 89393310
1-(1-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid
CID 87255380
(2R)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 28606646
(2S)-1-chloropyrrolidine-2-carboxylic acid
CID 25009763
1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid
CID 22996998
(2R)-1-[5-chloro-2-(difluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 122101498
CID 175713287
CID 175713287
(2S)-1-hydroxypyrrolidine-2-carboxylic acid;hydrate
CID 156642898
1-oxidopyrrolidine-2-carboxylic acid
CID 87113946
azane;1-hydroxypyrrolidine-2-carboxylic acid
CID 138563399
(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617
(2S)-1-(2,2-difluoroacetyl)piperidine-2-carboxylic acid
CID 103513364

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(difluoromethoxy)pyrrolidine-2-carboxylic acid (CID 170165836) is 1-(difluoromethoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(difluoromethoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(difluoromethoxy)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1OC(F)F.
What is the InChIKey of 1-(difluoromethoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is WQVZLBWKVQWLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO3/c7-6(8)12-9-3-1-2-4(9)5(10)11/h4,6H,1-3H2,(H,10,11).
What are the key properties of 1-(difluoromethoxy)pyrrolidine-2-carboxylic acid?
1-(difluoromethoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 181.14 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170165836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).