[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate

C18H18FN3O5 — CID 7781571

IUPAC[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C18H18FN3O5/c1-11(17(23)21-9-8-12-2-5-14(19)6-3-12)27-18(24)13-4-7-15(20)16(10-13)22(25)26/h2-7,10-11H,8-9,20H2,1H3,(H,21,23)/t11-/m1/s1
InChIKeyXWCYJCSJRIFCOI-LLVKDONJSA-N
MW375.36 g/mol
LogP2.22
Rot. Bonds7

About [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate

[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate (PubChem CID 7781571) has the molecular formula C18H18FN3O5 and a molecular weight of 375.36 g/mol. Its IUPAC name is [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
PubChem CID7781571
Molecular FormulaC18H18FN3O5
Molecular Weight375.36 g/mol
Exact Mass375.12
IUPAC Name[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C18H18FN3O5/c1-11(17(23)21-9-8-12-2-5-14(19)6-3-12)27-18(24)13-4-7-15(20)16(10-13)22(25)26/h2-7,10-11H,8-9,20H2,1H3,(H,21,23)/t11-/m1/s1
InChIKeyXWCYJCSJRIFCOI-LLVKDONJSA-N
XLogP2.22
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 46620282
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781556
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 55319814
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797320
(2R)-2-(5-fluoro-2-nitrophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8873422
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012575
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8528450
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018515
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8661645
[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781475
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide
CID 7865303
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781535

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate?
The IUPAC name of [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate (CID 7781571) is [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate is C[C@@H](OC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate?
The InChIKey is XWCYJCSJRIFCOI-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18FN3O5/c1-11(17(23)21-9-8-12-2-5-14(19)6-3-12)27-18(24)13-4-7-15(20)16(10-13)22(25)26/h2-7,10-11H,8-9,20H2,1H3,(H,21,23)/t11-/m1/s1.
What are the key properties of [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate?
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate has a molecular weight of 375.36 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7781571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).