(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate

C21H20Cl2N2O7 — CID 55928346

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C21H20Cl2N2O7/c1-11(2)18(24-20(26)12-3-4-16(23)17(7-12)25(28)29)21(27)31-9-14-6-15(22)5-13-8-30-10-32-19(13)14/h3-7,11,18H,8-10H2,1-2H3,(H,24,26)/t18-/m0/s1
InChIKeyROFHPGZLQAEDEM-SFHVURJKSA-N
MW483.30 g/mol
LogP4.27
Rot. Bonds7

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 55928346) has the molecular formula C21H20Cl2N2O7 and a molecular weight of 483.30 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID55928346
Molecular FormulaC21H20Cl2N2O7
Molecular Weight483.30 g/mol
Exact Mass482.06
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C21H20Cl2N2O7/c1-11(2)18(24-20(26)12-3-4-16(23)17(7-12)25(28)29)21(27)31-9-14-6-15(22)5-13-8-30-10-32-19(13)14/h3-7,11,18H,8-10H2,1-2H3,(H,24,26)/t18-/m0/s1
InChIKeyROFHPGZLQAEDEM-SFHVURJKSA-N
XLogP4.27
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.30
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55315603
(2-amino-2-oxoethyl) (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571686
quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 16961237
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306833
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306858
3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778799
[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571695
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate
CID 42970741
N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 55334776
methyl 4-[[2-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzoate
CID 55306876
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55926564
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (CID 55928346) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is ROFHPGZLQAEDEM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20Cl2N2O7/c1-11(2)18(24-20(26)12-3-4-16(23)17(7-12)25(28)29)21(27)31-9-14-6-15(22)5-13-8-30-10-32-19(13)14/h3-7,11,18H,8-10H2,1-2H3,(H,24,26)/t18-/m0/s1.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 483.30 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55928346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).