methyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate

C18H17FN2O6S — CID 162399125

IUPACmethyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc([C@@]2(F)CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C18H17FN2O6S/c1-27-17(22)13-2-4-14(5-3-13)18(19)10-11-20(12-18)28(25,26)16-8-6-15(7-9-16)21(23)24/h2-9H,10-12H2,1H3/t18-/m1/s1
InChIKeyVHMJHCCIINRCIP-GOSISDBHSA-N
MW408.41 g/mol
LogP2.64
Rot. Bonds5

About methyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate

methyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate (PubChem CID 162399125) has the molecular formula C18H17FN2O6S and a molecular weight of 408.41 g/mol. Its IUPAC name is methyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate
PubChem CID162399125
Molecular FormulaC18H17FN2O6S
Molecular Weight408.41 g/mol
Exact Mass408.08
IUPAC Namemethyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc([C@@]2(F)CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C18H17FN2O6S/c1-27-17(22)13-2-4-14(5-3-13)18(19)10-11-20(12-18)28(25,26)16-8-6-15(7-9-16)21(23)24/h2-9H,10-12H2,1H3/t18-/m1/s1
InChIKeyVHMJHCCIINRCIP-GOSISDBHSA-N
XLogP2.64
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate (CID 162399125) is methyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate is COC(=O)c1ccc([C@@]2(F)CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of methyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate?
The InChIKey is VHMJHCCIINRCIP-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17FN2O6S/c1-27-17(22)13-2-4-14(5-3-13)18(19)10-11-20(12-18)28(25,26)16-8-6-15(7-9-16)21(23)24/h2-9H,10-12H2,1H3/t18-/m1/s1.
What are the key properties of methyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate?
methyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate has a molecular weight of 408.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate is sourced from PubChem (CID 162399125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).