2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitrobenzamide

C13H16FN3O4 — CID 103297683

IUPAC2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitrobenzamide
SMILESCO[C@H]1CNCC1NC(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C13H16FN3O4/c1-7-3-8(17(19)20)4-9(12(7)14)13(18)16-10-5-15-6-11(10)21-2/h3-4,10-11,15H,5-6H2,1-2H3,(H,16,18)/t10?,11-/m0/s1
InChIKeyUKVKZBUCGNMMNA-DTIOYNMSSA-N
MW297.29 g/mol
LogP0.76
Rot. Bonds4

About 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitrobenzamide

2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitrobenzamide (PubChem CID 103297683) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitrobenzamide
PubChem CID103297683
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitrobenzamide
SMILESCO[C@H]1CNCC1NC(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C13H16FN3O4/c1-7-3-8(17(19)20)4-9(12(7)14)13(18)16-10-5-15-6-11(10)21-2/h3-4,10-11,15H,5-6H2,1-2H3,(H,16,18)/t10?,11-/m0/s1
InChIKeyUKVKZBUCGNMMNA-DTIOYNMSSA-N
XLogP0.76
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-fluoro-N-(2-hydroxycyclohexyl)-3-methyl-5-nitrobenzamide
CID 103297335
2-fluoro-3-methyl-N-(4-methylcyclohexyl)-5-nitrobenzamide
CID 103297073
N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitropyridin-2-amine
CID 62475877
N-(3,3-dimethylcyclopentyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297633
2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide
CID 103297310
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297748
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
CID 103297090
N-[(4S)-4-methoxypyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 43594107
N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297364
2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide
CID 103297399
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitrobenzamide (CID 103297683) is 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitrobenzamide is CO[C@H]1CNCC1NC(=O)c1cc([N+](=O)[O-])cc(C)c1F.
What is the InChIKey of 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitrobenzamide?
The InChIKey is UKVKZBUCGNMMNA-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-7-3-8(17(19)20)4-9(12(7)14)13(18)16-10-5-15-6-11(10)21-2/h3-4,10-11,15H,5-6H2,1-2H3,(H,16,18)/t10?,11-/m0/s1.
What are the key properties of 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitrobenzamide?
2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitrobenzamide has a molecular weight of 297.29 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 103297683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).