[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C19H19FN2O4 — CID 7857987

IUPAC[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESC[C@H](OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O4/c1-13(14-4-7-16(20)8-5-14)26-19(23)15-6-9-17(18(12-15)22(24)25)21-10-2-3-11-21/h4-9,12-13H,2-3,10-11H2,1H3/t13-/m0/s1
InChIKeyLAUWEPFNQGSWFN-ZDUSSCGKSA-N
MW358.37 g/mol
LogP4.25
Rot. Bonds5

About [(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 7857987) has the molecular formula C19H19FN2O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID7857987
Molecular FormulaC19H19FN2O4
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Name[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESC[C@H](OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O4/c1-13(14-4-7-16(20)8-5-14)26-19(23)15-6-9-17(18(12-15)22(24)25)21-10-2-3-11-21/h4-9,12-13H,2-3,10-11H2,1H3/t13-/m0/s1
InChIKeyLAUWEPFNQGSWFN-ZDUSSCGKSA-N
XLogP4.25
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
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

[(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7378803
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CID 9045869
(4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 23797040
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857852
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858059
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 9045866
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 46619982
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780845
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 135583465
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378878
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 42902111

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 7857987) is [(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is C[C@H](OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is LAUWEPFNQGSWFN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19FN2O4/c1-13(14-4-7-16(20)8-5-14)26-19(23)15-6-9-17(18(12-15)22(24)25)21-10-2-3-11-21/h4-9,12-13H,2-3,10-11H2,1H3/t13-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 358.37 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7857987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).