methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate

C15H21N3O5 — CID 95149393

IUPACmethyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate
SMILESCNC(=O)c1ccc(N[C@H](CC(C)C)C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5/c1-9(2)7-12(15(20)23-4)17-11-6-5-10(14(19)16-3)8-13(11)18(21)22/h5-6,8-9,12,17H,7H2,1-4H3,(H,16,19)/t12-/m1/s1
InChIKeyYDWPXPCJCBWUHL-GFCCVEGCSA-N
MW323.35 g/mol
LogP1.95
Rot. Bonds7

About methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate

methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate (PubChem CID 95149393) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate
PubChem CID95149393
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Namemethyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate
SMILESCNC(=O)c1ccc(N[C@H](CC(C)C)C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5/c1-9(2)7-12(15(20)23-4)17-11-6-5-10(14(19)16-3)8-13(11)18(21)22/h5-6,8-9,12,17H,7H2,1-4H3,(H,16,19)/t12-/m1/s1
InChIKeyYDWPXPCJCBWUHL-GFCCVEGCSA-N
XLogP1.95
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308
N-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969779
4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969756
methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate
CID 610925
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide
CID 71906158
4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide
CID 115644193
4-(1-cyclobutylethylamino)-N-methyl-3-nitrobenzamide
CID 115766672
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate?
The IUPAC name of methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate (CID 95149393) is methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate.
What is the SMILES notation for methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate?
The canonical SMILES for methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate is CNC(=O)c1ccc(N[C@H](CC(C)C)C(=O)OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate?
The InChIKey is YDWPXPCJCBWUHL-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-9(2)7-12(15(20)23-4)17-11-6-5-10(14(19)16-3)8-13(11)18(21)22/h5-6,8-9,12,17H,7H2,1-4H3,(H,16,19)/t12-/m1/s1.
What are the key properties of methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate?
methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate has a molecular weight of 323.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate is sourced from PubChem (CID 95149393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).