[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

C21H24N2O7 — CID 2615459

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O7/c1-5-13(2)14-6-8-15(9-7-14)22-20(24)12-30-21(25)16-10-18(28-3)19(29-4)11-17(16)23(26)27/h6-11,13H,5,12H2,1-4H3,(H,22,24)/t13-/m0/s1
InChIKeyRKANLVZNAWRISI-ZDUSSCGKSA-N
MW416.43 g/mol
LogP3.92
Rot. Bonds9

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 2615459) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID2615459
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O7/c1-5-13(2)14-6-8-15(9-7-14)22-20(24)12-30-21(25)16-10-18(28-3)19(29-4)11-17(16)23(26)27/h6-11,13H,5,12H2,1-4H3,(H,22,24)/t13-/m0/s1
InChIKeyRKANLVZNAWRISI-ZDUSSCGKSA-N
XLogP3.92
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.92
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

[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235695
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484004
[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407102
[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
[2-(3-methoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2488752
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125242
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262481
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503716
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7303730
N-[4-[(2R)-butan-2-yl]phenyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931927
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615498

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (CID 2615459) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is CC[C@H](C)c1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is RKANLVZNAWRISI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-5-13(2)14-6-8-15(9-7-14)22-20(24)12-30-21(25)16-10-18(28-3)19(29-4)11-17(16)23(26)27/h6-11,13H,5,12H2,1-4H3,(H,22,24)/t13-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 416.43 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 2615459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).