methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate

C15H21N3O5 — CID 7310670

IUPACmethyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate
SMILESCCN(CC)[C@H](CC(=O)OC)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-4-17(5-2)13(10-14(19)23-3)15(20)16-11-8-6-7-9-12(11)18(21)22/h6-9,13H,4-5,10H2,1-3H3,(H,16,20)/t13-/m1/s1
InChIKeyXAFPJIKXKTUQSV-CYBMUJFWSA-N
MW323.35 g/mol
LogP1.81
Rot. Bonds8

About methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate

methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate (PubChem CID 7310670) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate
PubChem CID7310670
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Namemethyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate
SMILESCCN(CC)[C@H](CC(=O)OC)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-4-17(5-2)13(10-14(19)23-3)15(20)16-11-8-6-7-9-12(11)18(21)22/h6-9,13H,4-5,10H2,1-3H3,(H,16,20)/t13-/m1/s1
InChIKeyXAFPJIKXKTUQSV-CYBMUJFWSA-N
XLogP1.81
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
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

2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858450
1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea
CID 25474622
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266013
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7266014
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266015
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7844573
1-(2-nitrophenyl)-3-propylurea
CID 31682023
methyl 2-(2-nitrophenyl)acetate
CID 520464
1-(2-nitrophenyl)-3-propoxyurea
CID 5118634
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate?
The IUPAC name of methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate (CID 7310670) is methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate?
The canonical SMILES for methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate is CCN(CC)[C@H](CC(=O)OC)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate?
The InChIKey is XAFPJIKXKTUQSV-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-4-17(5-2)13(10-14(19)23-3)15(20)16-11-8-6-7-9-12(11)18(21)22/h6-9,13H,4-5,10H2,1-3H3,(H,16,20)/t13-/m1/s1.
What are the key properties of methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate?
methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate has a molecular weight of 323.35 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 7310670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).