[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate

C16H16N2O7 — CID 7381956

IUPAC[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)NCc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O7/c1-10(15(19)17-9-12-4-3-7-24-12)25-16(20)11-5-6-14(23-2)13(8-11)18(21)22/h3-8,10H,9H2,1-2H3,(H,17,19)/t10-/m1/s1
InChIKeyAMJQRTNLBGARHX-SNVBAGLBSA-N
MW348.31 g/mol
LogP2.06
Rot. Bonds7

About [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate

[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate (PubChem CID 7381956) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
PubChem CID7381956
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Name[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)NCc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O7/c1-10(15(19)17-9-12-4-3-7-24-12)25-16(20)11-5-6-14(23-2)13(8-11)18(21)22/h3-8,10H,9H2,1-2H3,(H,17,19)/t10-/m1/s1
InChIKeyAMJQRTNLBGARHX-SNVBAGLBSA-N
XLogP2.06
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.06
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

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785850
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381954
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781990
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 8709908
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7478024
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 30699194
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488800
N-(furan-2-ylmethyl)-2-(2-nitrophenoxy)propanamide
CID 4943832
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724166
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2118377
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253753
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067162

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate (CID 7381956) is [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)O[C@H](C)C(=O)NCc2ccco2)cc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The InChIKey is AMJQRTNLBGARHX-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16N2O7/c1-10(15(19)17-9-12-4-3-7-24-12)25-16(20)11-5-6-14(23-2)13(8-11)18(21)22/h3-8,10H,9H2,1-2H3,(H,17,19)/t10-/m1/s1.
What are the key properties of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate has a molecular weight of 348.31 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 7381956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).