[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate

C18H17FN2O5 — CID 30548786

IUPAC[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccccc1[N+](=O)[O-])C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O5/c1-11(13-7-9-14(19)10-8-13)20-17(22)12(2)26-18(23)15-5-3-4-6-16(15)21(24)25/h3-12H,1-2H3,(H,20,22)/t11-,12+/m1/s1
InChIKeyVUPVLEZFJDFJJQ-NEPJUHHUSA-N
MW360.34 g/mol
LogP3.16
Rot. Bonds6

About [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate

[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate (PubChem CID 30548786) has the molecular formula C18H17FN2O5 and a molecular weight of 360.34 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
PubChem CID30548786
Molecular FormulaC18H17FN2O5
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccccc1[N+](=O)[O-])C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O5/c1-11(13-7-9-14(19)10-8-13)20-17(22)12(2)26-18(23)15-5-3-4-6-16(15)21(24)25/h3-12H,1-2H3,(H,20,22)/t11-,12+/m1/s1
InChIKeyVUPVLEZFJDFJJQ-NEPJUHHUSA-N
XLogP3.16
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 4780915
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583173
[(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate
CID 29434834
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148869
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813631
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 16958687
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663691
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 43051035
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203923
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148864
[(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 26439901
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789483

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The IUPAC name of [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate (CID 30548786) is [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate.
What is the SMILES notation for [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The canonical SMILES for [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate is C[C@H](OC(=O)c1ccccc1[N+](=O)[O-])C(=O)N[C@H](C)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The InChIKey is VUPVLEZFJDFJJQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H17FN2O5/c1-11(13-7-9-14(19)10-8-13)20-17(22)12(2)26-18(23)15-5-3-4-6-16(15)21(24)25/h3-12H,1-2H3,(H,20,22)/t11-,12+/m1/s1.
What are the key properties of [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate?
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate has a molecular weight of 360.34 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate is sourced from PubChem (CID 30548786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).