tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate

C14H18BrNO4 — CID 14951025

IUPACtert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
SMILESCC(C)(C)OC(=O)C(Br)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18BrNO4/c1-14(2,3)20-13(17)12(15)9-6-10-4-7-11(8-5-10)16(18)19/h4-5,7-8,12H,6,9H2,1-3H3
InChIKeyLGRLNBNTBKWZDK-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.63
Rot. Bonds5

About tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate

tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate (PubChem CID 14951025) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
PubChem CID14951025
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Nametert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
SMILESCC(C)(C)OC(=O)C(Br)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18BrNO4/c1-14(2,3)20-13(17)12(15)9-6-10-4-7-11(8-5-10)16(18)19/h4-5,7-8,12H,6,9H2,1-3H3
InChIKeyLGRLNBNTBKWZDK-UHFFFAOYSA-N
XLogP3.63
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
CID 153054448
tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate
CID 101351636
ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate
CID 91011363
[3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate
CID 174676558
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
[2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate
CID 150316550
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate
CID 70069192
tert-butyl N-methyl-N-[(2S)-1-[(4-nitrophenyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 165340610
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid
CID 139570247

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate?
The IUPAC name of tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate (CID 14951025) is tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate.
What is the SMILES notation for tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate?
The canonical SMILES for tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate is CC(C)(C)OC(=O)C(Br)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate?
The InChIKey is LGRLNBNTBKWZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(17)12(15)9-6-10-4-7-11(8-5-10)16(18)19/h4-5,7-8,12H,6,9H2,1-3H3.
What are the key properties of tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate?
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate has a molecular weight of 344.21 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate is sourced from PubChem (CID 14951025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).