[2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate

C14H18N2O5 — CID 2622497

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate
SMILESCC(C)CCNC(=O)COC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-10(2)6-7-15-13(17)9-21-14(18)11-4-3-5-12(8-11)16(19)20/h3-5,8,10H,6-7,9H2,1-2H3,(H,15,17)
InChIKeyZSFFMDLRMPHZPW-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.91
Rot. Bonds7

About [2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate

[2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate (PubChem CID 2622497) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate
PubChem CID2622497
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate
SMILESCC(C)CCNC(=O)COC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-10(2)6-7-15-13(17)9-21-14(18)11-4-3-5-12(8-11)16(19)20/h3-5,8,10H,6-7,9H2,1-2H3,(H,15,17)
InChIKeyZSFFMDLRMPHZPW-UHFFFAOYSA-N
XLogP1.91
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.91
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'}

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
CID 2622523
[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781475
3-methylbutyl 3-nitrobenzoate
CID 14027693
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2623721
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7476753
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768307
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 7769376
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623655
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7471523
2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride
CID 44722546

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate (CID 2622497) is [2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate is CC(C)CCNC(=O)COC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is ZSFFMDLRMPHZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-10(2)6-7-15-13(17)9-21-14(18)11-4-3-5-12(8-11)16(19)20/h3-5,8,10H,6-7,9H2,1-2H3,(H,15,17).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate?
[2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 294.31 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 2622497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).