(2S,3S)-3-tert-butyl-2-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylic acid

C15H19F2NO3 — CID 91175572

IUPAC(2S,3S)-3-tert-butyl-2-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@H]1CCN(C(=O)O)[C@@]1(O)c1cccc(F)c1F
InChIInChI=1S/C15H19F2NO3/c1-14(2,3)11-7-8-18(13(19)20)15(11,21)9-5-4-6-10(16)12(9)17/h4-6,11,21H,7-8H2,1-3H3,(H,19,20)/t11-,15+/m0/s1
InChIKeyXUNAWRQTLLRAFN-XHDPSFHLSA-N
MW299.32 g/mol
LogP3.16
Rot. Bonds1

About (2S,3S)-3-tert-butyl-2-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylic acid

(2S,3S)-3-tert-butyl-2-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 91175572) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is (2S,3S)-3-tert-butyl-2-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-tert-butyl-2-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylic acid
PubChem CID91175572
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name(2S,3S)-3-tert-butyl-2-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@H]1CCN(C(=O)O)[C@@]1(O)c1cccc(F)c1F
InChIInChI=1S/C15H19F2NO3/c1-14(2,3)11-7-8-18(13(19)20)15(11,21)9-5-4-6-10(16)12(9)17/h4-6,11,21H,7-8H2,1-3H3,(H,19,20)/t11-,15+/m0/s1
InChIKeyXUNAWRQTLLRAFN-XHDPSFHLSA-N
XLogP3.16
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 171958536
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1-(2,3-difluorophenyl)-3-methylcyclopentan-1-ol
CID 64516207
3-(2,3-difluorophenyl)-1-ethylazetidin-3-ol
CID 46208104
1-[4-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-2-one
CID 3228845
1-(2,3-difluorophenyl)-2-methylcyclopropan-1-ol
CID 79332533
1-(2,3-difluorophenyl)-3,5-dimethylcyclohexan-1-ol
CID 64736348
tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate
CID 135390684
3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171958541
(1S,8aS)-1-tert-butyl-1-(2,3-dimethylphenyl)-6-oxo-4,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
CID 129185193
2-[4-cyano-4-(2,3-difluorophenyl)piperidin-1-yl]-N-cyclopropyl-2-methylpropanamide
CID 169180232
4-(2,3-difluorophenyl)-1-ethylpiperidin-4-ol;4-(2,3-difluorophenyl)-1-propylpiperidin-4-ol
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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-tert-butyl-2-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-3-tert-butyl-2-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylic acid (CID 91175572) is (2S,3S)-3-tert-butyl-2-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-tert-butyl-2-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-3-tert-butyl-2-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylic acid is CC(C)(C)[C@@H]1CCN(C(=O)O)[C@@]1(O)c1cccc(F)c1F.
What is the InChIKey of (2S,3S)-3-tert-butyl-2-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is XUNAWRQTLLRAFN-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-14(2,3)11-7-8-18(13(19)20)15(11,21)9-5-4-6-10(16)12(9)17/h4-6,11,21H,7-8H2,1-3H3,(H,19,20)/t11-,15+/m0/s1.
What are the key properties of (2S,3S)-3-tert-butyl-2-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylic acid?
(2S,3S)-3-tert-butyl-2-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 299.32 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-tert-butyl-2-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 91175572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).