(3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid

C11H11BrFN3O4 — CID 155341692

IUPAC(3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Nc2cc(Br)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H11BrFN3O4/c12-7-3-9(10(16(19)20)4-8(7)13)14-6-1-2-15(5-6)11(17)18/h3-4,6,14H,1-2,5H2,(H,17,18)/t6-/m0/s1
InChIKeyGLLAGLXATOEMOP-LURJTMIESA-N
MW348.13 g/mol
LogP2.66
Rot. Bonds3

About (3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid

(3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid (PubChem CID 155341692) has the molecular formula C11H11BrFN3O4 and a molecular weight of 348.13 g/mol. Its IUPAC name is (3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid
PubChem CID155341692
Molecular FormulaC11H11BrFN3O4
Molecular Weight348.13 g/mol
Exact Mass346.99
IUPAC Name(3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Nc2cc(Br)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H11BrFN3O4/c12-7-3-9(10(16(19)20)4-8(7)13)14-6-1-2-15(5-6)11(17)18/h3-4,6,14H,1-2,5H2,(H,17,18)/t6-/m0/s1
InChIKeyGLLAGLXATOEMOP-LURJTMIESA-N
XLogP2.66
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.13
LogP ≤ 52.66
H-Bond Donors ≤ 52
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

(3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 155272623
3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid
CID 155341641
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 116739474
1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 133366614
5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
CID 114547961
(3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid
CID 141359775
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111160
4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 123421873
5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline
CID 116737260
N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine
CID 66109875
2-(5-bromo-4-fluoro-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 116737296

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid (CID 155341692) is (3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](Nc2cc(Br)c(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of (3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid?
The InChIKey is GLLAGLXATOEMOP-LURJTMIESA-N. The full InChI is InChI=1S/C11H11BrFN3O4/c12-7-3-9(10(16(19)20)4-8(7)13)14-6-1-2-15(5-6)11(17)18/h3-4,6,14H,1-2,5H2,(H,17,18)/t6-/m0/s1.
What are the key properties of (3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid?
(3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid has a molecular weight of 348.13 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155341692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).