[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate

C19H18Cl2N2O6 — CID 165348290

IUPAC[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18Cl2N2O6/c20-18(21)19(26)22-15(11-29-16(24)10-12-4-2-1-3-5-12)17(25)13-6-8-14(9-7-13)23(27)28/h1-9,15,17-18,25H,10-11H2,(H,22,26)/t15-,17-/m1/s1
InChIKeyLGJUYLUPULEFMA-NVXWUHKLSA-N
MW441.27 g/mol
LogP2.70
Rot. Bonds9

About [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate

[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate (PubChem CID 165348290) has the molecular formula C19H18Cl2N2O6 and a molecular weight of 441.27 g/mol. Its IUPAC name is [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate.

Molecular Properties

Compound Name[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate
PubChem CID165348290
Molecular FormulaC19H18Cl2N2O6
Molecular Weight441.27 g/mol
Exact Mass440.05
IUPAC Name[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18Cl2N2O6/c20-18(21)19(26)22-15(11-29-16(24)10-12-4-2-1-3-5-12)17(25)13-6-8-14(9-7-13)23(27)28/h1-9,15,17-18,25H,10-11H2,(H,22,26)/t15-,17-/m1/s1
InChIKeyLGJUYLUPULEFMA-NVXWUHKLSA-N
XLogP2.70
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-5-oxopentanoic acid
CID 165340500
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate
CID 165340458
2,2-dichloro-N-[1-hydroxy-1-(4-nitrophenyl)-3-trimethylsilyloxypropan-2-yl]acetamide
CID 552461
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
aniline;cobalt;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;platinum
CID 175608739
2,2-dichloro-N-[(1S,2R)-1-hydroxy-1-(4-nitrophenyl)butan-2-yl]acetamide
CID 59667733
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate
CID 67362672
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate
CID 168664925
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid
CID 88666679
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
disodium;butanedioate;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67035474

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate?
The IUPAC name of [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate (CID 165348290) is [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate.
What is the SMILES notation for [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate?
The canonical SMILES for [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate is O=C(Cc1ccccc1)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate?
The InChIKey is LGJUYLUPULEFMA-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H18Cl2N2O6/c20-18(21)19(26)22-15(11-29-16(24)10-12-4-2-1-3-5-12)17(25)13-6-8-14(9-7-13)23(27)28/h1-9,15,17-18,25H,10-11H2,(H,22,26)/t15-,17-/m1/s1.
What are the key properties of [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate?
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate has a molecular weight of 441.27 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate is sourced from PubChem (CID 165348290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).