[(3R,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-hydroxypyrrolidin-1-yl] benzoate

C21H23N3O7S — CID 149343984

IUPAC[(3R,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-hydroxypyrrolidin-1-yl] benzoate
SMILESO=C(ON1C[C@H](CN(C2CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](O)C1)c1ccccc1
InChIInChI=1S/C21H23N3O7S/c25-19-14-22(31-21(26)15-6-2-1-3-7-15)12-16(19)13-23(17-10-11-17)32(29,30)20-9-5-4-8-18(20)24(27)28/h1-9,16-17,19,25H,10-14H2/t16-,19+/m1/s1
InChIKeyYESIJDKYXHWKSE-APWZRJJASA-N
MW461.50 g/mol
LogP1.81
Rot. Bonds8

About [(3R,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-hydroxypyrrolidin-1-yl] benzoate

[(3R,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-hydroxypyrrolidin-1-yl] benzoate (PubChem CID 149343984) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is [(3R,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-hydroxypyrrolidin-1-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-hydroxypyrrolidin-1-yl] benzoate
PubChem CID149343984
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Name[(3R,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-hydroxypyrrolidin-1-yl] benzoate
SMILESO=C(ON1C[C@H](CN(C2CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](O)C1)c1ccccc1
InChIInChI=1S/C21H23N3O7S/c25-19-14-22(31-21(26)15-6-2-1-3-7-15)12-16(19)13-23(17-10-11-17)32(29,30)20-9-5-4-8-18(20)24(27)28/h1-9,16-17,19,25H,10-14H2/t16-,19+/m1/s1
InChIKeyYESIJDKYXHWKSE-APWZRJJASA-N
XLogP1.81
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [(3R,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-hydroxypyrrolidin-1-yl] benzoate?
The IUPAC name of [(3R,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-hydroxypyrrolidin-1-yl] benzoate (CID 149343984) is [(3R,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-hydroxypyrrolidin-1-yl] benzoate.
What is the SMILES notation for [(3R,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-hydroxypyrrolidin-1-yl] benzoate?
The canonical SMILES for [(3R,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-hydroxypyrrolidin-1-yl] benzoate is O=C(ON1C[C@H](CN(C2CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](O)C1)c1ccccc1.
What is the InChIKey of [(3R,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-hydroxypyrrolidin-1-yl] benzoate?
The InChIKey is YESIJDKYXHWKSE-APWZRJJASA-N. The full InChI is InChI=1S/C21H23N3O7S/c25-19-14-22(31-21(26)15-6-2-1-3-7-15)12-16(19)13-23(17-10-11-17)32(29,30)20-9-5-4-8-18(20)24(27)28/h1-9,16-17,19,25H,10-14H2/t16-,19+/m1/s1.
What are the key properties of [(3R,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-hydroxypyrrolidin-1-yl] benzoate?
[(3R,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-hydroxypyrrolidin-1-yl] benzoate has a molecular weight of 461.50 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-hydroxypyrrolidin-1-yl] benzoate is sourced from PubChem (CID 149343984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).