(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone

C12H13FN2O3 — CID 171822623

IUPAC(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CCCN1C(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13FN2O3/c1-8-3-2-4-14(8)12(16)9-5-10(13)7-11(6-9)15(17)18/h5-8H,2-4H2,1H3/t8-/m1/s1
InChIKeyDLYHFRIZWLBWJC-MRVPVSSYSA-N
MW252.24 g/mol
LogP2.36
Rot. Bonds2

About (3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone

(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 171822623) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is (3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
PubChem CID171822623
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CCCN1C(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13FN2O3/c1-8-3-2-4-14(8)12(16)9-5-10(13)7-11(6-9)15(17)18/h5-8H,2-4H2,1H3/t8-/m1/s1
InChIKeyDLYHFRIZWLBWJC-MRVPVSSYSA-N
XLogP2.36
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
(3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679873
3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 119179176
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,5-dinitrophenyl)methanone
CID 7034399
1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate
CID 78595854
[3-fluoro-5-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]boronic acid
CID 99738102
(3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79421767
1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 81456648
[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
[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone
CID 106838782

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone (CID 171822623) is (3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone is C[C@@H]1CCCN1C(=O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of (3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is DLYHFRIZWLBWJC-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-8-3-2-4-14(8)12(16)9-5-10(13)7-11(6-9)15(17)18/h5-8H,2-4H2,1H3/t8-/m1/s1.
What are the key properties of (3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone?
(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 252.24 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 171822623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).