[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate

C14H18N2O5 — CID 2564337

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)NCC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9(2)7-15-13(17)8-21-14(18)11-5-4-6-12(10(11)3)16(19)20/h4-6,9H,7-8H2,1-3H3,(H,15,17)
InChIKeyMSIRLKJLCMNGQV-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.83
Rot. Bonds6

About [2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 2564337) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID2564337
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)NCC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9(2)7-15-13(17)8-21-14(18)11-5-4-6-12(10(11)3)16(19)20/h4-6,9H,7-8H2,1-3H3,(H,15,17)
InChIKeyMSIRLKJLCMNGQV-UHFFFAOYSA-N
XLogP1.83
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.83
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'}

Analyze [2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564315
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564448
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564240
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8935953
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564684
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564276
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564378
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003
[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382290
[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990130
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 27213810

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 2564337) is [2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)NCC(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is MSIRLKJLCMNGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(2)7-15-13(17)8-21-14(18)11-5-4-6-12(10(11)3)16(19)20/h4-6,9H,7-8H2,1-3H3,(H,15,17).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 294.31 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2564337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).