(2R)-3-bromo-N-tert-butyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-nitrophenyl)propanamide

C21H19BrFN3O5 — CID 10983824

IUPAC(2R)-3-bromo-N-tert-butyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-nitrophenyl)propanamide
SMILESCC(C)(C)NC(=O)[C@H](C(Br)c1ccc([N+](=O)[O-])c(F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19BrFN3O5/c1-21(2,3)24-18(27)17(16(22)11-8-9-15(26(30)31)14(23)10-11)25-19(28)12-6-4-5-7-13(12)20(25)29/h4-10,16-17H,1-3H3,(H,24,27)/t16?,17-/m0/s1
InChIKeyBRPKKTIPIVOKGK-DJNXLDHESA-N
MW492.30 g/mol
LogP3.75
Rot. Bonds5

About (2R)-3-bromo-N-tert-butyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-nitrophenyl)propanamide

(2R)-3-bromo-N-tert-butyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-nitrophenyl)propanamide (PubChem CID 10983824) has the molecular formula C21H19BrFN3O5 and a molecular weight of 492.30 g/mol. Its IUPAC name is (2R)-3-bromo-N-tert-butyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-3-bromo-N-tert-butyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-nitrophenyl)propanamide
PubChem CID10983824
Molecular FormulaC21H19BrFN3O5
Molecular Weight492.30 g/mol
Exact Mass491.05
IUPAC Name(2R)-3-bromo-N-tert-butyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-nitrophenyl)propanamide
SMILESCC(C)(C)NC(=O)[C@H](C(Br)c1ccc([N+](=O)[O-])c(F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19BrFN3O5/c1-21(2,3)24-18(27)17(16(22)11-8-9-15(26(30)31)14(23)10-11)25-19(28)12-6-4-5-7-13(12)20(25)29/h4-10,16-17H,1-3H3,(H,24,27)/t16?,17-/m0/s1
InChIKeyBRPKKTIPIVOKGK-DJNXLDHESA-N
XLogP3.75
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate
CID 11067976
tert-butyl-[1-(3-fluoro-4-nitrophenyl)ethylamino]-oxidosulfanium
CID 175508414
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
N-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide
CID 15355771
N-tert-butyl-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 78913281
N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide
CID 113235175
methyl (2R,3S)-3-(4-acetyloxy-3-iodophenyl)-3-bromo-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 102330538
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
CID 8977460
2-bromo-N-(3-fluoro-4-nitrophenyl)-2-methylpropanamide
CID 114328999
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533902

Frequently Asked Questions

What is the IUPAC name of (2R)-3-bromo-N-tert-butyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-nitrophenyl)propanamide?
The IUPAC name of (2R)-3-bromo-N-tert-butyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-nitrophenyl)propanamide (CID 10983824) is (2R)-3-bromo-N-tert-butyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-3-bromo-N-tert-butyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-nitrophenyl)propanamide?
The canonical SMILES for (2R)-3-bromo-N-tert-butyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-nitrophenyl)propanamide is CC(C)(C)NC(=O)[C@H](C(Br)c1ccc([N+](=O)[O-])c(F)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-3-bromo-N-tert-butyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-nitrophenyl)propanamide?
The InChIKey is BRPKKTIPIVOKGK-DJNXLDHESA-N. The full InChI is InChI=1S/C21H19BrFN3O5/c1-21(2,3)24-18(27)17(16(22)11-8-9-15(26(30)31)14(23)10-11)25-19(28)12-6-4-5-7-13(12)20(25)29/h4-10,16-17H,1-3H3,(H,24,27)/t16?,17-/m0/s1.
What are the key properties of (2R)-3-bromo-N-tert-butyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-nitrophenyl)propanamide?
(2R)-3-bromo-N-tert-butyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-nitrophenyl)propanamide has a molecular weight of 492.30 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-bromo-N-tert-butyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-nitrophenyl)propanamide is sourced from PubChem (CID 10983824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).