(5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

C12H13FN2O4 — CID 103745577

IUPAC(5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2cc(F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H13FN2O4/c1-12(17)4-5-14(7-12)11(16)9-6-8(13)2-3-10(9)15(18)19/h2-3,6,17H,4-5,7H2,1H3
InChIKeyJZEPWZOHEPDWHR-UHFFFAOYSA-N
MW268.24 g/mol
LogP1.33
Rot. Bonds2

About (5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

(5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (PubChem CID 103745577) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
PubChem CID103745577
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name(5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2cc(F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H13FN2O4/c1-12(17)4-5-14(7-12)11(16)9-6-8(13)2-3-10(9)15(18)19/h2-3,6,17H,4-5,7H2,1H3
InChIKeyJZEPWZOHEPDWHR-UHFFFAOYSA-N
XLogP1.33
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.33
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

(4-fluoro-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103820490
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
(3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358237
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone
CID 103726828
(3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone
CID 102741873
(4-ethylpiperidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 61053031
(3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 103357512
(2-fluoro-4-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874836
(5-fluoro-2-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678226
(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427969
tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate
CID 113229626
(5-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355036

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (CID 103745577) is (5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is CC1(O)CCN(C(=O)c2cc(F)ccc2[N+](=O)[O-])C1.
What is the InChIKey of (5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The InChIKey is JZEPWZOHEPDWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c1-12(17)4-5-14(7-12)11(16)9-6-8(13)2-3-10(9)15(18)19/h2-3,6,17H,4-5,7H2,1H3.
What are the key properties of (5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
(5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone has a molecular weight of 268.24 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103745577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).