(2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H13F2NO5 — CID 61153085

IUPAC(2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C13H13F2NO5/c14-13(15)21-10-4-2-1-3-8(10)11(18)16-6-7(17)5-9(16)12(19)20/h1-4,7,9,13,17H,5-6H2,(H,19,20)/t7?,9-/m0/s1
InChIKeyYFENCILORUSYJX-NETXQHHPSA-N
MW301.24 g/mol
LogP0.95
Rot. Bonds4

About (2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 61153085) has the molecular formula C13H13F2NO5 and a molecular weight of 301.24 g/mol. Its IUPAC name is (2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID61153085
Molecular FormulaC13H13F2NO5
Molecular Weight301.24 g/mol
Exact Mass301.08
IUPAC Name(2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C13H13F2NO5/c14-13(15)21-10-4-2-1-3-8(10)11(18)16-6-7(17)5-9(16)12(19)20/h1-4,7,9,13,17H,5-6H2,(H,19,20)/t7?,9-/m0/s1
InChIKeyYFENCILORUSYJX-NETXQHHPSA-N
XLogP0.95
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351798
(2S)-1-(2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151791
(2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 63856754
4-hydroxy-1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24695969
[2-(difluoromethoxy)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029867
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804
4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 16781804
1-[2-(2-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356873
(2S,4S)-1-[2-(2-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712835
(2R,4R)-1-[2-(2-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000234
[1-[2-(difluoromethoxy)benzoyl]pyrrolidin-2-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 138995269
1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107095823

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 61153085) is (2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(O)CN1C(=O)c1ccccc1OC(F)F.
What is the InChIKey of (2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is YFENCILORUSYJX-NETXQHHPSA-N. The full InChI is InChI=1S/C13H13F2NO5/c14-13(15)21-10-4-2-1-3-8(10)11(18)16-6-7(17)5-9(16)12(19)20/h1-4,7,9,13,17H,5-6H2,(H,19,20)/t7?,9-/m0/s1.
What are the key properties of (2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 301.24 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61153085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).