2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide

C13H16Cl2N2O3 — CID 88981539

IUPAC2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide
SMILESCC[C@@H](NC(=O)C(Cl)Cl)[C@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16Cl2N2O3/c1-3-11(16-13(18)12(14)15)8(2)9-4-6-10(7-5-9)17(19)20/h4-8,11-12H,3H2,1-2H3,(H,16,18)/t8-,11-/m1/s1
InChIKeyGPJNUDHVWSIPRL-LDYMZIIASA-N
MW319.19 g/mol
LogP3.40
Rot. Bonds6

About 2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide

2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide (PubChem CID 88981539) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide
PubChem CID88981539
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide
SMILESCC[C@@H](NC(=O)C(Cl)Cl)[C@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16Cl2N2O3/c1-3-11(16-13(18)12(14)15)8(2)9-4-6-10(7-5-9)17(19)20/h4-8,11-12H,3H2,1-2H3,(H,16,18)/t8-,11-/m1/s1
InChIKeyGPJNUDHVWSIPRL-LDYMZIIASA-N
XLogP3.40
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,2-dichloro-N-[(1S,2R)-1-hydroxy-1-(4-nitrophenyl)butan-2-yl]acetamide
CID 59667733
N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide
CID 160664255
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-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate
CID 165340458
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
2,2-dichloro-N-[1-hydroxy-1-(4-nitrophenyl)-3-trimethylsilyloxypropan-2-yl]acetamide
CID 552461
disodium;butanedioate;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67035474
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid
CID 88666679
(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid
CID 40558447

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide (CID 88981539) is 2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide is CC[C@@H](NC(=O)C(Cl)Cl)[C@H](C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide?
The InChIKey is GPJNUDHVWSIPRL-LDYMZIIASA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-3-11(16-13(18)12(14)15)8(2)9-4-6-10(7-5-9)17(19)20/h4-8,11-12H,3H2,1-2H3,(H,16,18)/t8-,11-/m1/s1.
What are the key properties of 2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide?
2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide has a molecular weight of 319.19 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide is sourced from PubChem (CID 88981539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).