tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate

C15H21BrN2O5 — CID 102203556

IUPACtert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
SMILESCOc1ccc([C@@H](NC(=O)OC(C)(C)C)[C@@](C)(Br)[N+](=O)[O-])cc1
InChIInChI=1S/C15H21BrN2O5/c1-14(2,3)23-13(19)17-12(15(4,16)18(20)21)10-6-8-11(22-5)9-7-10/h6-9,12H,1-5H3,(H,17,19)/t12-,15+/m1/s1
InChIKeyZWQDTKDFMRUOIK-DOMZBBRYSA-N
MW389.25 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate

tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate (PubChem CID 102203556) has the molecular formula C15H21BrN2O5 and a molecular weight of 389.25 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
PubChem CID102203556
Molecular FormulaC15H21BrN2O5
Molecular Weight389.25 g/mol
Exact Mass388.06
IUPAC Nametert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
SMILESCOc1ccc([C@@H](NC(=O)OC(C)(C)C)[C@@](C)(Br)[N+](=O)[O-])cc1
InChIInChI=1S/C15H21BrN2O5/c1-14(2,3)23-13(19)17-12(15(4,16)18(20)21)10-6-8-11(22-5)9-7-10/h6-9,12H,1-5H3,(H,17,19)/t12-,15+/m1/s1
InChIKeyZWQDTKDFMRUOIK-DOMZBBRYSA-N
XLogP3.65
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
CID 56652475
chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165440520
tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate
CID 140557328
(2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 14110515
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138474448
tert-butyl N-[(R)-(5-methoxyfuran-2-yl)-(4-methoxyphenyl)methyl]carbamate
CID 101352736
tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10287389
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate
CID 84730391
tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate
CID 101378488
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
tert-butyl N-[[2-methoxy-2-(4-methoxyphenyl)acetyl]amino]carbamate
CID 67067315

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate (CID 102203556) is tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate is COc1ccc([C@@H](NC(=O)OC(C)(C)C)[C@@](C)(Br)[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate?
The InChIKey is ZWQDTKDFMRUOIK-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H21BrN2O5/c1-14(2,3)23-13(19)17-12(15(4,16)18(20)21)10-6-8-11(22-5)9-7-10/h6-9,12H,1-5H3,(H,17,19)/t12-,15+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate?
tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate has a molecular weight of 389.25 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate is sourced from PubChem (CID 102203556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).