[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

C16H14Cl2N2O6 — CID 9454967

IUPAC[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N2O6/c1-8(11-4-3-10(17)7-12(11)18)19-15(21)9(2)25-16(22)13-5-6-14(26-13)20(23)24/h3-9H,1-2H3,(H,19,21)/t8-,9-/m0/s1
InChIKeyANNRWDVLKWTWGL-IUCAKERBSA-N
MW401.20 g/mol
LogP3.92
Rot. Bonds6

About [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (PubChem CID 9454967) has the molecular formula C16H14Cl2N2O6 and a molecular weight of 401.20 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
PubChem CID9454967
Molecular FormulaC16H14Cl2N2O6
Molecular Weight401.20 g/mol
Exact Mass400.02
IUPAC Name[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N2O6/c1-8(11-4-3-10(17)7-12(11)18)19-15(21)9(2)25-16(22)13-5-6-14(26-13)20(23)24/h3-9H,1-2H3,(H,19,21)/t8-,9-/m0/s1
InChIKeyANNRWDVLKWTWGL-IUCAKERBSA-N
XLogP3.92
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 53.92
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

[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 41320066
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476731
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488933
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750418
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749541
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2619840
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2664612
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783935
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 23824731
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417911
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715044
(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide
CID 7865460

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (CID 9454967) is [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is C[C@H](OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The InChIKey is ANNRWDVLKWTWGL-IUCAKERBSA-N. The full InChI is InChI=1S/C16H14Cl2N2O6/c1-8(11-4-3-10(17)7-12(11)18)19-15(21)9(2)25-16(22)13-5-6-14(26-13)20(23)24/h3-9H,1-2H3,(H,19,21)/t8-,9-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 401.20 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 9454967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).