1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one

C14H18FN3O4 — CID 133366614

IUPAC1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Nc2cc(OC)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18FN3O4/c1-3-14(19)17-5-4-9(8-17)16-11-7-13(22-2)10(15)6-12(11)18(20)21/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyRZFRQHSYTFLPSP-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.17
Rot. Bonds5

About 1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one

1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one (PubChem CID 133366614) has the molecular formula C14H18FN3O4 and a molecular weight of 311.31 g/mol. Its IUPAC name is 1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
PubChem CID133366614
Molecular FormulaC14H18FN3O4
Molecular Weight311.31 g/mol
Exact Mass311.13
IUPAC Name1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Nc2cc(OC)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18FN3O4/c1-3-14(19)17-5-4-9(8-17)16-11-7-13(22-2)10(15)6-12(11)18(20)21/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyRZFRQHSYTFLPSP-UHFFFAOYSA-N
XLogP2.17
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
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

1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 133366730
1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133359874
(3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid
CID 155341692
1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131332
1-[(3S)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131333
methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate
CID 70856081
2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine
CID 63597632
N-ethyl-1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidine-3-carboxamide
CID 133360505
N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline
CID 107260322
methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate
CID 133273494
4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline
CID 63599747
5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile
CID 97350219

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one (CID 133366614) is 1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(Nc2cc(OC)c(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one?
The InChIKey is RZFRQHSYTFLPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O4/c1-3-14(19)17-5-4-9(8-17)16-11-7-13(22-2)10(15)6-12(11)18(20)21/h6-7,9,16H,3-5,8H2,1-2H3.
What are the key properties of 1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one?
1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one has a molecular weight of 311.31 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 133366614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).