[(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate

C13H13Cl2N5O5 — CID 59667652

IUPAC[(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate
SMILESCC(=O)O[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](CN=[N+]=[N-])NC(=O)C(Cl)Cl
InChIInChI=1S/C13H13Cl2N5O5/c1-7(21)25-11(8-2-4-9(5-3-8)20(23)24)10(6-17-19-16)18-13(22)12(14)15/h2-5,10-12H,6H2,1H3,(H,18,22)/t10-,11-/m1/s1
InChIKeyZYWSAFXZROVEIC-GHMZBOCLSA-N
MW390.18 g/mol
LogP2.80
Rot. Bonds8

About [(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate

[(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate (PubChem CID 59667652) has the molecular formula C13H13Cl2N5O5 and a molecular weight of 390.18 g/mol. Its IUPAC name is [(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate
PubChem CID59667652
Molecular FormulaC13H13Cl2N5O5
Molecular Weight390.18 g/mol
Exact Mass389.03
IUPAC Name[(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate
SMILESCC(=O)O[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](CN=[N+]=[N-])NC(=O)C(Cl)Cl
InChIInChI=1S/C13H13Cl2N5O5/c1-7(21)25-11(8-2-4-9(5-3-8)20(23)24)10(6-17-19-16)18-13(22)12(14)15/h2-5,10-12H,6H2,1H3,(H,18,22)/t10-,11-/m1/s1
InChIKeyZYWSAFXZROVEIC-GHMZBOCLSA-N
XLogP2.80
TPSA147.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate
CID 90455458
[(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate
CID 71524516
[2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate
CID 174538612
2,2-dichloro-N-[(1S,2R)-1-hydroxy-1-(4-nitrophenyl)butan-2-yl]acetamide
CID 59667733
2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide
CID 88981539
2,2-dichloro-N-[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 159241506
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2,2-dichloro-N-[1-hydroxy-1-(4-nitrophenyl)-3-trimethylsilyloxypropan-2-yl]acetamide
CID 552461
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
[2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate
CID 163355728
N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide
CID 160664255

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate?
The IUPAC name of [(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate (CID 59667652) is [(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate.
What is the SMILES notation for [(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate?
The canonical SMILES for [(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate is CC(=O)O[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](CN=[N+]=[N-])NC(=O)C(Cl)Cl.
What is the InChIKey of [(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate?
The InChIKey is ZYWSAFXZROVEIC-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H13Cl2N5O5/c1-7(21)25-11(8-2-4-9(5-3-8)20(23)24)10(6-17-19-16)18-13(22)12(14)15/h2-5,10-12H,6H2,1H3,(H,18,22)/t10-,11-/m1/s1.
What are the key properties of [(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate?
[(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate has a molecular weight of 390.18 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate is sourced from PubChem (CID 59667652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).