[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate

C16H21N3O6 — CID 46622969

IUPAC[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)NC(=O)NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O6/c1-9-6-7-11(8-12(9)19(23)24)14(21)25-10(2)13(20)17-15(22)18-16(3,4)5/h6-8,10H,1-5H3,(H2,17,18,20,22)
InChIKeyXGBANNNNZUSILE-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.07
Rot. Bonds4

About [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate (PubChem CID 46622969) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
PubChem CID46622969
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)NC(=O)NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O6/c1-9-6-7-11(8-12(9)19(23)24)14(21)25-10(2)13(20)17-15(22)18-16(3,4)5/h6-8,10H,1-5H3,(H2,17,18,20,22)
InChIKeyXGBANNNNZUSILE-UHFFFAOYSA-N
XLogP2.07
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.07
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'}

Analyze [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-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

[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
CID 9298171
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 6939227
[(2S)-1-amino-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2628577
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887168
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473840
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473790
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473861
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 27981740
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46794999
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887119
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887072
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014286

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate (CID 46622969) is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)OC(C)C(=O)NC(=O)NC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
The InChIKey is XGBANNNNZUSILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-9-6-7-11(8-12(9)19(23)24)14(21)25-10(2)13(20)17-15(22)18-16(3,4)5/h6-8,10H,1-5H3,(H2,17,18,20,22).
What are the key properties of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate has a molecular weight of 351.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 46622969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).