(2S)-3-(3-fluoro-4-nitrophenyl)-2-morpholin-4-ylpropanamide

C13H16FN3O4 — CID 175310035

IUPAC(2S)-3-(3-fluoro-4-nitrophenyl)-2-morpholin-4-ylpropanamide
SMILESNC(=O)[C@H](Cc1ccc([N+](=O)[O-])c(F)c1)N1CCOCC1
InChIInChI=1S/C13H16FN3O4/c14-10-7-9(1-2-11(10)17(19)20)8-12(13(15)18)16-3-5-21-6-4-16/h1-2,7,12H,3-6,8H2,(H2,15,18)/t12-/m0/s1
InChIKeyAGMLFTFVBKUWTR-LBPRGKRZSA-N
MW297.29 g/mol
LogP0.46
Rot. Bonds5

About (2S)-3-(3-fluoro-4-nitrophenyl)-2-morpholin-4-ylpropanamide

(2S)-3-(3-fluoro-4-nitrophenyl)-2-morpholin-4-ylpropanamide (PubChem CID 175310035) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is (2S)-3-(3-fluoro-4-nitrophenyl)-2-morpholin-4-ylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3-fluoro-4-nitrophenyl)-2-morpholin-4-ylpropanamide
PubChem CID175310035
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name(2S)-3-(3-fluoro-4-nitrophenyl)-2-morpholin-4-ylpropanamide
SMILESNC(=O)[C@H](Cc1ccc([N+](=O)[O-])c(F)c1)N1CCOCC1
InChIInChI=1S/C13H16FN3O4/c14-10-7-9(1-2-11(10)17(19)20)8-12(13(15)18)16-3-5-21-6-4-16/h1-2,7,12H,3-6,8H2,(H2,15,18)/t12-/m0/s1
InChIKeyAGMLFTFVBKUWTR-LBPRGKRZSA-N
XLogP0.46
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.46
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

[4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate
CID 175104763
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
3-(3-amino-4-nitrophenyl)-2-methyl-2-morpholin-4-ylpropanamide
CID 175309978
4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol
CID 81130281
[4-[(3-fluoro-4-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 81203095
3-(2-fluorophenyl)-2-morpholin-4-ylpropanoic acid
CID 82088132
2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 81227808
3-fluoro-4-nitrobenzamide
CID 11423967
2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid
CID 116683698
(2,6-difluoro-3-nitrophenyl)-morpholin-4-ylmethanone
CID 2781778
1-[aziridin-1-yl-[2-(3-fluoro-4-nitrophenyl)ethyl]phosphoryl]aziridine
CID 166057378
3-fluoro-4-nitrobenzamide;urea
CID 162262537

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-fluoro-4-nitrophenyl)-2-morpholin-4-ylpropanamide?
The IUPAC name of (2S)-3-(3-fluoro-4-nitrophenyl)-2-morpholin-4-ylpropanamide (CID 175310035) is (2S)-3-(3-fluoro-4-nitrophenyl)-2-morpholin-4-ylpropanamide.
What is the SMILES notation for (2S)-3-(3-fluoro-4-nitrophenyl)-2-morpholin-4-ylpropanamide?
The canonical SMILES for (2S)-3-(3-fluoro-4-nitrophenyl)-2-morpholin-4-ylpropanamide is NC(=O)[C@H](Cc1ccc([N+](=O)[O-])c(F)c1)N1CCOCC1.
What is the InChIKey of (2S)-3-(3-fluoro-4-nitrophenyl)-2-morpholin-4-ylpropanamide?
The InChIKey is AGMLFTFVBKUWTR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16FN3O4/c14-10-7-9(1-2-11(10)17(19)20)8-12(13(15)18)16-3-5-21-6-4-16/h1-2,7,12H,3-6,8H2,(H2,15,18)/t12-/m0/s1.
What are the key properties of (2S)-3-(3-fluoro-4-nitrophenyl)-2-morpholin-4-ylpropanamide?
(2S)-3-(3-fluoro-4-nitrophenyl)-2-morpholin-4-ylpropanamide has a molecular weight of 297.29 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-fluoro-4-nitrophenyl)-2-morpholin-4-ylpropanamide is sourced from PubChem (CID 175310035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).