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

C16H16N2O6 — CID 8709908

IUPAC[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)O[C@H](C)C(=O)NCc2ccco2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6/c1-10-13(6-3-7-14(10)18(21)22)16(20)24-11(2)15(19)17-9-12-5-4-8-23-12/h3-8,11H,9H2,1-2H3,(H,17,19)/t11-/m1/s1
InChIKeyZBIUAJQDPQRORL-LLVKDONJSA-N
MW332.31 g/mol
LogP2.36
Rot. Bonds6

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

[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate (PubChem CID 8709908) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
PubChem CID8709908
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)O[C@H](C)C(=O)NCc2ccco2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6/c1-10-13(6-3-7-14(10)18(21)22)16(20)24-11(2)15(19)17-9-12-5-4-8-23-12/h3-8,11H,9H2,1-2H3,(H,17,19)/t11-/m1/s1
InChIKeyZBIUAJQDPQRORL-LLVKDONJSA-N
XLogP2.36
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382304
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381956
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7377262
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564435
N-(furan-2-ylmethyl)-2-(2-nitrophenoxy)propanamide
CID 4943832
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535095
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7470534
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7809499
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 7758226
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 29193764
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781990

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate (CID 8709908) is [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)O[C@H](C)C(=O)NCc2ccco2)cccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The InChIKey is ZBIUAJQDPQRORL-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-10-13(6-3-7-14(10)18(21)22)16(20)24-11(2)15(19)17-9-12-5-4-8-23-12/h3-8,11H,9H2,1-2H3,(H,17,19)/t11-/m1/s1.
What are the key properties of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate has a molecular weight of 332.31 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 8709908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).