N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide

C13H16FN3O3 — CID 107348405

IUPACN-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2cccc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C13H16FN3O3/c1-9(18)15-11-5-6-16(8-11)7-10-3-2-4-12(13(10)14)17(19)20/h2-4,11H,5-8H2,1H3,(H,15,18)
InChIKeyRSKNRMQSGHUXEK-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.44
Rot. Bonds4

About N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide

N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide (PubChem CID 107348405) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide
PubChem CID107348405
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC NameN-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2cccc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C13H16FN3O3/c1-9(18)15-11-5-6-16(8-11)7-10-3-2-4-12(13(10)14)17(19)20/h2-4,11H,5-8H2,1H3,(H,15,18)
InChIKeyRSKNRMQSGHUXEK-UHFFFAOYSA-N
XLogP1.44
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.44
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

2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 107348429
1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide
CID 107348066
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 107350337
N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905707
2-[1-[(2-fluoro-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 107350281
1-[(2-fluoro-3-nitrophenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 107348352
N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 107348937
1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine
CID 107348349
2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091
N-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetamide
CID 107348962
1-cyclopropyl-N-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 107349090

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide (CID 107348405) is N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(Cc2cccc([N+](=O)[O-])c2F)C1.
What is the InChIKey of N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide?
The InChIKey is RSKNRMQSGHUXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-9(18)15-11-5-6-16(8-11)7-10-3-2-4-12(13(10)14)17(19)20/h2-4,11H,5-8H2,1H3,(H,15,18).
What are the key properties of N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide?
N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide has a molecular weight of 281.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 107348405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).