(2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid

C11H17F2NO4 — CID 67212661

IUPAC(2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@@H](OC2CCCCO2)C[C@H]1C(F)F
InChIInChI=1S/C11H17F2NO4/c12-10(13)8-5-7(6-14(8)11(15)16)18-9-3-1-2-4-17-9/h7-10H,1-6H2,(H,15,16)/t7-,8-,9?/m0/s1
InChIKeyWVQCHELLSZVFOS-JVIMKECRSA-N
MW265.26 g/mol
LogP1.92
Rot. Bonds3

About (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid

(2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid (PubChem CID 67212661) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
PubChem CID67212661
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Name(2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@@H](OC2CCCCO2)C[C@H]1C(F)F
InChIInChI=1S/C11H17F2NO4/c12-10(13)8-5-7(6-14(8)11(15)16)18-9-3-1-2-4-17-9/h7-10H,1-6H2,(H,15,16)/t7-,8-,9?/m0/s1
InChIKeyWVQCHELLSZVFOS-JVIMKECRSA-N
XLogP1.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303414
(2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 66670631
(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 66670447
3-(oxan-2-yloxy)cyclobutan-1-ol
CID 155584587
(2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone
CID 139298474
2-cycloheptyloxyoxane
CID 11735764
2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid
CID 154081225
3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid
CID 90157832
(2S,4R)-1-(carbazol-9-ylmethoxycarbonyl)-4-(oxan-2-yloxy)pyrrolidine-2-carboxylic acid
CID 168737559
cyclohexyl-[4-(oxan-2-yloxy)cyclohexyl]methanone
CID 140522461
2-(oxetan-3-yloxy)oxane
CID 54083112
trans-(1R,3S)-3-(oxan-2-yloxy)-1-propan-2-ylcyclohexane-1-carboxylic acid
CID 67215035

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid (CID 67212661) is (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid is O=C(O)N1C[C@@H](OC2CCCCO2)C[C@H]1C(F)F.
What is the InChIKey of (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid?
The InChIKey is WVQCHELLSZVFOS-JVIMKECRSA-N. The full InChI is InChI=1S/C11H17F2NO4/c12-10(13)8-5-7(6-14(8)11(15)16)18-9-3-1-2-4-17-9/h7-10H,1-6H2,(H,15,16)/t7-,8-,9?/m0/s1.
What are the key properties of (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid?
(2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67212661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).