(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid

C11H10F3NO2 — CID 139449665

IUPAC(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@@H](F)C[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C11H10F3NO2/c12-6-1-2-9(14)8(3-6)10-4-7(13)5-15(10)11(16)17/h1-3,7,10H,4-5H2,(H,16,17)/t7-,10-/m0/s1
InChIKeyIXVMRCTWYMEVEJ-XVKPBYJWSA-N
MW245.20 g/mol
LogP2.73
Rot. Bonds1

About (2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid

(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 139449665) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is (2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID139449665
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@@H](F)C[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C11H10F3NO2/c12-6-1-2-9(14)8(3-6)10-4-7(13)5-15(10)11(16)17/h1-3,7,10H,4-5H2,(H,16,17)/t7-,10-/m0/s1
InChIKeyIXVMRCTWYMEVEJ-XVKPBYJWSA-N
XLogP2.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 129372606
[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 129372607
trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888164
cis-(1S,2R)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888162
5-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]furan-2-carboxamide
CID 100670288
4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid
CID 147626986
[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
CID 126665397
(3-cyclopropyl-1,2-oxazol-5-yl)-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129480898
[4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone
CID 126666967
3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 146612014
[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 128990162
2-cyclohexyloxy-1-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129372681

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid (CID 139449665) is (2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid is O=C(O)N1C[C@@H](F)C[C@H]1c1cc(F)ccc1F.
What is the InChIKey of (2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is IXVMRCTWYMEVEJ-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H10F3NO2/c12-6-1-2-9(14)8(3-6)10-4-7(13)5-15(10)11(16)17/h1-3,7,10H,4-5H2,(H,16,17)/t7-,10-/m0/s1.
What are the key properties of (2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 245.20 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139449665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).