(3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C11H11FN2O4 — CID 79421767

IUPAC(3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc(F)cc([N+](=O)[O-])c1)N1CC[C@@H](O)C1
InChIInChI=1S/C11H11FN2O4/c12-8-3-7(4-9(5-8)14(17)18)11(16)13-2-1-10(15)6-13/h3-5,10,15H,1-2,6H2/t10-/m1/s1
InChIKeyQCNURHIFAIGTGX-SNVBAGLBSA-N
MW254.22 g/mol
LogP0.94
Rot. Bonds2

About (3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

(3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 79421767) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is (3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID79421767
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name(3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc(F)cc([N+](=O)[O-])c1)N1CC[C@@H](O)C1
InChIInChI=1S/C11H11FN2O4/c12-8-3-7(4-9(5-8)14(17)18)11(16)13-2-1-10(15)6-13/h3-5,10,15H,1-2,6H2/t10-/m1/s1
InChIKeyQCNURHIFAIGTGX-SNVBAGLBSA-N
XLogP0.94
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679873
(3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone
CID 113396275
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone
CID 81486327
1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 81456648
[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone
CID 106838782
[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride
CID 119594735
(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 81464037
(3-hydroxypyrrolidin-1-yl)-(2,4,6-trifluorophenyl)methanone
CID 65100423
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 171822623
(3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone
CID 75437389

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 79421767) is (3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1cc(F)cc([N+](=O)[O-])c1)N1CC[C@@H](O)C1.
What is the InChIKey of (3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is QCNURHIFAIGTGX-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H11FN2O4/c12-8-3-7(4-9(5-8)14(17)18)11(16)13-2-1-10(15)6-13/h3-5,10,15H,1-2,6H2/t10-/m1/s1.
What are the key properties of (3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
(3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 254.22 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 79421767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).