tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate

C13H16BrClN2O4 — CID 46848459

IUPACtert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccc(Cl)cc1)C(Br)[N+](=O)[O-]
InChIInChI=1S/C13H16BrClN2O4/c1-13(2,3)21-12(18)16-10(11(14)17(19)20)8-4-6-9(15)7-5-8/h4-7,10-11H,1-3H3,(H,16,18)/t10-,11?/m1/s1
InChIKeyKHWUZDFEAALZJK-NFJWQWPMSA-N
MW379.64 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate

tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate (PubChem CID 46848459) has the molecular formula C13H16BrClN2O4 and a molecular weight of 379.64 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate
PubChem CID46848459
Molecular FormulaC13H16BrClN2O4
Molecular Weight379.64 g/mol
Exact Mass378.00
IUPAC Nametert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccc(Cl)cc1)C(Br)[N+](=O)[O-]
InChIInChI=1S/C13H16BrClN2O4/c1-13(2,3)21-12(18)16-10(11(14)17(19)20)8-4-6-9(15)7-5-8/h4-7,10-11H,1-3H3,(H,16,18)/t10-,11?/m1/s1
InChIKeyKHWUZDFEAALZJK-NFJWQWPMSA-N
XLogP3.90
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.64
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 N-[(1S)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate
CID 146162209
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
CID 46201420
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-nitroethyl]carbamate
CID 72724247
tert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate
CID 118548099
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]carbamate
CID 102169131
tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate
CID 135055962
tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate
CID 86278065
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate
CID 11242589
tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate
CID 89490745

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate (CID 46848459) is tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1ccc(Cl)cc1)C(Br)[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate?
The InChIKey is KHWUZDFEAALZJK-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H16BrClN2O4/c1-13(2,3)21-12(18)16-10(11(14)17(19)20)8-4-6-9(15)7-5-8/h4-7,10-11H,1-3H3,(H,16,18)/t10-,11?/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate?
tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate has a molecular weight of 379.64 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate is sourced from PubChem (CID 46848459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).