[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate

C15H20N2O5 — CID 2628466

IUPAC[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O5/c1-4-5-11(3)16-14(18)9-22-15(19)12-7-6-10(2)13(8-12)17(20)21/h6-8,11H,4-5,9H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyUBHNUSJRFAAPPX-NSHDSACASA-N
MW308.33 g/mol
LogP2.36
Rot. Bonds7

About [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate (PubChem CID 2628466) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate
PubChem CID2628466
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O5/c1-4-5-11(3)16-14(18)9-22-15(19)12-7-6-10(2)13(8-12)17(20)21/h6-8,11H,4-5,9H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyUBHNUSJRFAAPPX-NSHDSACASA-N
XLogP2.36
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.36
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-[[(2R)-pentan-2-yl]amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650675
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate
CID 46818647
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649901
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 18073992
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678176
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388457
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563385
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339946
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2645806
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate (CID 2628466) is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate is CCC[C@H](C)NC(=O)COC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is UBHNUSJRFAAPPX-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O5/c1-4-5-11(3)16-14(18)9-22-15(19)12-7-6-10(2)13(8-12)17(20)21/h6-8,11H,4-5,9H2,1-3H3,(H,16,18)/t11-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate?
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate has a molecular weight of 308.33 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 2628466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).