(2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone

C14H17FN2O3 — CID 83136633

IUPAC(2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
SMILESCCC1CCC(C)N1C(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN2O3/c1-3-11-6-4-9(2)16(11)14(18)12-8-10(15)5-7-13(12)17(19)20/h5,7-9,11H,3-4,6H2,1-2H3
InChIKeyCWVYFADYXZUJSS-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.14
Rot. Bonds3

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

(2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone (PubChem CID 83136633) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is (2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
PubChem CID83136633
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name(2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
SMILESCCC1CCC(C)N1C(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN2O3/c1-3-11-6-4-9(2)16(11)14(18)12-8-10(15)5-7-13(12)17(19)20/h5,7-9,11H,3-4,6H2,1-2H3
InChIKeyCWVYFADYXZUJSS-UHFFFAOYSA-N
XLogP3.14
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.14
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

(2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 115888735
(4-ethylpiperidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 61053031
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone
CID 103440849
(5-fluoro-2-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678226
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427969
N-(cyclopropylmethyl)-N-ethyl-5-fluoro-2-nitrobenzamide
CID 63954339
2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid
CID 83220591
1-(5-fluoro-2-nitrobenzoyl)-4-propylpyrrolidin-2-one
CID 104511682
(2-amino-5-methylphenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83218145
(5-fluoro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206549
[3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone
CID 80660098

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone?
The IUPAC name of (2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone (CID 83136633) is (2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone.
What is the SMILES notation for (2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone?
The canonical SMILES for (2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone is CCC1CCC(C)N1C(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone?
The InChIKey is CWVYFADYXZUJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-3-11-6-4-9(2)16(11)14(18)12-8-10(15)5-7-13(12)17(19)20/h5,7-9,11H,3-4,6H2,1-2H3.
What are the key properties of (2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone?
(2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone has a molecular weight of 280.30 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone is sourced from PubChem (CID 83136633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).