[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate

C18H16N2O7 — CID 51695613

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccccc1[N+](=O)[O-])C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O7/c1-11(27-18(22)13-4-2-3-5-14(13)20(23)24)17(21)19-9-12-6-7-15-16(8-12)26-10-25-15/h2-8,11H,9-10H2,1H3,(H,19,21)/t11-/m1/s1
InChIKeyDNXRDMZOSXBDMB-LLVKDONJSA-N
MW372.33 g/mol
LogP2.19
Rot. Bonds6

About [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate (PubChem CID 51695613) has the molecular formula C18H16N2O7 and a molecular weight of 372.33 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate
PubChem CID51695613
Molecular FormulaC18H16N2O7
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccccc1[N+](=O)[O-])C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O7/c1-11(27-18(22)13-4-2-3-5-14(13)20(23)24)17(21)19-9-12-6-7-15-16(8-12)26-10-25-15/h2-8,11H,9-10H2,1H3,(H,19,21)/t11-/m1/s1
InChIKeyDNXRDMZOSXBDMB-LLVKDONJSA-N
XLogP2.19
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564435
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 8765827
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2627473
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2639926
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 16523862
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498411
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148869
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148855
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 16522885
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18075857
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553047
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 4802993

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate (CID 51695613) is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate is C[C@@H](OC(=O)c1ccccc1[N+](=O)[O-])C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate?
The InChIKey is DNXRDMZOSXBDMB-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16N2O7/c1-11(27-18(22)13-4-2-3-5-14(13)20(23)24)17(21)19-9-12-6-7-15-16(8-12)26-10-25-15/h2-8,11H,9-10H2,1H3,(H,19,21)/t11-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate?
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate has a molecular weight of 372.33 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate is sourced from PubChem (CID 51695613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).