[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate

C14H18N2O5 — CID 2564315

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H18N2O5/c1-4-9(2)15-13(17)8-21-14(18)11-6-5-7-12(10(11)3)16(19)20/h5-7,9H,4,8H2,1-3H3,(H,15,17)/t9-/m1/s1
InChIKeyGHXFZZYMNVUJHI-SECBINFHSA-N
MW294.31 g/mol
LogP1.97
Rot. Bonds6

About [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 2564315) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID2564315
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H18N2O5/c1-4-9(2)15-13(17)8-21-14(18)11-6-5-7-12(10(11)3)16(19)20/h5-7,9H,4,8H2,1-3H3,(H,15,17)/t9-/m1/s1
InChIKeyGHXFZZYMNVUJHI-SECBINFHSA-N
XLogP1.97
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 ≤ 51.97
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-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564337
[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate
CID 61320756
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564448
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564684
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 2640236
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678176
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8935953
[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-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864378
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564240

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 2564315) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate is CC[C@@H](C)NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is GHXFZZYMNVUJHI-SECBINFHSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-4-9(2)15-13(17)8-21-14(18)11-6-5-7-12(10(11)3)16(19)20/h5-7,9H,4,8H2,1-3H3,(H,15,17)/t9-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 294.31 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2564315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).