[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

C18H14N2O6 — CID 9454907

IUPAC[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C18H14N2O6/c1-11(25-18(22)15-9-10-16(26-15)20(23)24)17(21)19-14-8-4-6-12-5-2-3-7-13(12)14/h2-11H,1H3,(H,19,21)/t11-/m0/s1
InChIKeyPPDORNKQNHDWQA-NSHDSACASA-N
MW354.32 g/mol
LogP3.53
Rot. Bonds5

About [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (PubChem CID 9454907) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
PubChem CID9454907
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C18H14N2O6/c1-11(25-18(22)15-9-10-16(26-15)20(23)24)17(21)19-14-8-4-6-12-5-2-3-7-13(12)14/h2-11H,1H3,(H,19,21)/t11-/m0/s1
InChIKeyPPDORNKQNHDWQA-NSHDSACASA-N
XLogP3.53
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.53
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'}

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Related Compounds

[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 46790038
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454872
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 23824731
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 16503015
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454906
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2619840
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 46789981
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608725
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488833
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2637595
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 7967501
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972044

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (CID 9454907) is [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is C[C@H](OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The InChIKey is PPDORNKQNHDWQA-NSHDSACASA-N. The full InChI is InChI=1S/C18H14N2O6/c1-11(25-18(22)15-9-10-16(26-15)20(23)24)17(21)19-14-8-4-6-12-5-2-3-7-13(12)14/h2-11H,1H3,(H,19,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 354.32 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 9454907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).