[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate

C18H18N2O5 — CID 7382304

IUPAC[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)O[C@H](C)C(=O)NCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O5/c1-12-15(9-6-10-16(12)20(23)24)18(22)25-13(2)17(21)19-11-14-7-4-3-5-8-14/h3-10,13H,11H2,1-2H3,(H,19,21)/t13-/m1/s1
InChIKeyTWOFNWHEYCZCHZ-CYBMUJFWSA-N
MW342.35 g/mol
LogP2.76
Rot. Bonds6

About [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate (PubChem CID 7382304) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
PubChem CID7382304
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)O[C@H](C)C(=O)NCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O5/c1-12-15(9-6-10-16(12)20(23)24)18(22)25-13(2)17(21)19-11-14-7-4-3-5-8-14/h3-10,13H,11H2,1-2H3,(H,19,21)/t13-/m1/s1
InChIKeyTWOFNWHEYCZCHZ-CYBMUJFWSA-N
XLogP2.76
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.76
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

[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 8709908
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18075857
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564435
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148855
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148869
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124928
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785850
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486608
[1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 18076013
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564276

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate (CID 7382304) is [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)O[C@H](C)C(=O)NCc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The InChIKey is TWOFNWHEYCZCHZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-12-15(9-6-10-16(12)20(23)24)18(22)25-13(2)17(21)19-11-14-7-4-3-5-8-14/h3-10,13H,11H2,1-2H3,(H,19,21)/t13-/m1/s1.
What are the key properties of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate has a molecular weight of 342.35 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 7382304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).