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

C13H17BrN2O5 — CID 56652475

IUPACethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
SMILESCCOC(=O)N[C@H](c1ccc(OC)cc1)[C@@](C)(Br)[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O5/c1-4-21-12(17)15-11(13(2,14)16(18)19)9-5-7-10(20-3)8-6-9/h5-8,11H,4H2,1-3H3,(H,15,17)/t11-,13+/m1/s1
InChIKeyZCPCOZLPJGPPDK-YPMHNXCESA-N
MW361.19 g/mol
LogP2.87
Rot. Bonds6

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

ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate (PubChem CID 56652475) has the molecular formula C13H17BrN2O5 and a molecular weight of 361.19 g/mol. Its IUPAC name is ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
PubChem CID56652475
Molecular FormulaC13H17BrN2O5
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Nameethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
SMILESCCOC(=O)N[C@H](c1ccc(OC)cc1)[C@@](C)(Br)[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O5/c1-4-21-12(17)15-11(13(2,14)16(18)19)9-5-7-10(20-3)8-6-9/h5-8,11H,4H2,1-3H3,(H,15,17)/t11-,13+/m1/s1
InChIKeyZCPCOZLPJGPPDK-YPMHNXCESA-N
XLogP2.87
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.87
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

tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
CID 102203556
ethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate
CID 56651780
ethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate
CID 56652473
ethyl N-[2,2-difluoro-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]carbamate
CID 15259432
diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
CID 7323007
diethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate
CID 3786807
[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-methoxyphosphinic acid
CID 102076631
2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 53405903
ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid
CID 102076632
3-(4-methoxyphenyl)-3-nitropropanethioic S-acid
CID 87676468
ethyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 86017823
ethyl N-[2-benzoyl-3-hydroxy-1-(4-methoxyphenyl)-3-phenylprop-2-enyl]carbamate
CID 4224876

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate?
The IUPAC name of ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate (CID 56652475) is ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate.
What is the SMILES notation for ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate?
The canonical SMILES for ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate is CCOC(=O)N[C@H](c1ccc(OC)cc1)[C@@](C)(Br)[N+](=O)[O-].
What is the InChIKey of ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate?
The InChIKey is ZCPCOZLPJGPPDK-YPMHNXCESA-N. The full InChI is InChI=1S/C13H17BrN2O5/c1-4-21-12(17)15-11(13(2,14)16(18)19)9-5-7-10(20-3)8-6-9/h5-8,11H,4H2,1-3H3,(H,15,17)/t11-,13+/m1/s1.
What are the key properties of ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate?
ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate has a molecular weight of 361.19 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate is sourced from PubChem (CID 56652475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).