[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate

C21H21ClN2O5 — CID 7722310

IUPAC[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
SMILESO=C(CC1CCCC1)O[C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H21ClN2O5/c22-17-11-10-16(13-18(17)24(27)28)23-21(26)20(15-8-2-1-3-9-15)29-19(25)12-14-6-4-5-7-14/h1-3,8-11,13-14,20H,4-7,12H2,(H,23,26)/t20-/m0/s1
InChIKeyWHFCJHUYEHUPMI-FQEVSTJZSA-N
MW416.86 g/mol
LogP5.05
Rot. Bonds7

About [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate

[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate (PubChem CID 7722310) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate.

Molecular Properties

Compound Name[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
PubChem CID7722310
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
SMILESO=C(CC1CCCC1)O[C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H21ClN2O5/c22-17-11-10-16(13-18(17)24(27)28)23-21(26)20(15-8-2-1-3-9-15)29-19(25)12-14-6-4-5-7-14/h1-3,8-11,13-14,20H,4-7,12H2,(H,23,26)/t20-/m0/s1
InChIKeyWHFCJHUYEHUPMI-FQEVSTJZSA-N
XLogP5.05
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863188
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate
CID 42963105
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7698662
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42982616
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 16539342
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 25398453
N-(4-chloro-3-nitrophenyl)-2-(2-nitrophenoxy)-2-phenylacetamide
CID 18268134
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate
CID 2528252
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate
CID 166352365
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium
CID 8898657
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium
CID 2400071
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722501

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate?
The IUPAC name of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate (CID 7722310) is [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate.
What is the SMILES notation for [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate?
The canonical SMILES for [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate is O=C(CC1CCCC1)O[C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate?
The InChIKey is WHFCJHUYEHUPMI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c22-17-11-10-16(13-18(17)24(27)28)23-21(26)20(15-8-2-1-3-9-15)29-19(25)12-14-6-4-5-7-14/h1-3,8-11,13-14,20H,4-7,12H2,(H,23,26)/t20-/m0/s1.
What are the key properties of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate?
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate has a molecular weight of 416.86 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate is sourced from PubChem (CID 7722310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).