benzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate

C22H24FN3O6S — CID 56949724

IUPACbenzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](CN(C2CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](F)C1
InChIInChI=1S/C22H24FN3O6S/c23-19-14-24(22(27)32-15-16-6-2-1-3-7-16)12-17(19)13-25(18-10-11-18)33(30,31)21-9-5-4-8-20(21)26(28)29/h1-9,17-19H,10-15H2/t17-,19-/m0/s1
InChIKeyJJYRAXQIDWJIJB-HKUYNNGSSA-N
MW477.51 g/mol
LogP3.35
Rot. Bonds8

About benzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate

benzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 56949724) has the molecular formula C22H24FN3O6S and a molecular weight of 477.51 g/mol. Its IUPAC name is benzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID56949724
Molecular FormulaC22H24FN3O6S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC Namebenzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](CN(C2CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](F)C1
InChIInChI=1S/C22H24FN3O6S/c23-19-14-24(22(27)32-15-16-6-2-1-3-7-16)12-17(19)13-25(18-10-11-18)33(30,31)21-9-5-4-8-20(21)26(28)29/h1-9,17-19H,10-15H2/t17-,19-/m0/s1
InChIKeyJJYRAXQIDWJIJB-HKUYNNGSSA-N
XLogP3.35
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.35
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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Related Compounds

benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246604
benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 102341804
benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride
CID 140599383
benzyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 129320025
tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate
CID 86700670
benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 10669747
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 56949724) is benzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@@H](CN(C2CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](F)C1.
What is the InChIKey of benzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is JJYRAXQIDWJIJB-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H24FN3O6S/c23-19-14-24(22(27)32-15-16-6-2-1-3-7-16)12-17(19)13-25(18-10-11-18)33(30,31)21-9-5-4-8-20(21)26(28)29/h1-9,17-19H,10-15H2/t17-,19-/m0/s1.
What are the key properties of benzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate?
benzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 477.51 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 56949724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).