[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate

C19H18N2O7 — CID 2639926

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O7/c1-11-3-5-14(8-15(11)21(24)25)19(23)28-12(2)18(22)20-9-13-4-6-16-17(7-13)27-10-26-16/h3-8,12H,9-10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyNITGHSFMDZQRBX-LBPRGKRZSA-N
MW386.36 g/mol
LogP2.49
Rot. Bonds6

About [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate (PubChem CID 2639926) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
PubChem CID2639926
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O7/c1-11-3-5-14(8-15(11)21(24)25)19(23)28-12(2)18(22)20-9-13-4-6-16-17(7-13)27-10-26-16/h3-8,12H,9-10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyNITGHSFMDZQRBX-LBPRGKRZSA-N
XLogP2.49
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.49
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-nitrobenzoate
CID 51695613
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564435
[(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-hydroxybenzoate
CID 2627685
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 4001598
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 8765827
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514621
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985784
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2629844
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985779

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate (CID 2639926) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
The InChIKey is NITGHSFMDZQRBX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-11-3-5-14(8-15(11)21(24)25)19(23)28-12(2)18(22)20-9-13-4-6-16-17(7-13)27-10-26-16/h3-8,12H,9-10H2,1-2H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate has a molecular weight of 386.36 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 2639926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).