phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate

C19H18N2O8S — CID 41114667

IUPACphenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H18N2O8S/c22-14-10-16(19(24)29-12-17(23)13-6-2-1-3-7-13)20(11-14)30(27,28)18-9-5-4-8-15(18)21(25)26/h1-9,14,16,22H,10-12H2/t14-,16+/m1/s1
InChIKeyRCNVZZREUHJFNL-ZBFHGGJFSA-N
MW434.43 g/mol
LogP1.14
Rot. Bonds7

About phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate

phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 41114667) has the molecular formula C19H18N2O8S and a molecular weight of 434.43 g/mol. Its IUPAC name is phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namephenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID41114667
Molecular FormulaC19H18N2O8S
Molecular Weight434.43 g/mol
Exact Mass434.08
IUPAC Namephenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H18N2O8S/c22-14-10-16(19(24)29-12-17(23)13-6-2-1-3-7-13)20(11-14)30(27,28)18-9-5-4-8-15(18)21(25)26/h1-9,14,16,22H,10-12H2/t14-,16+/m1/s1
InChIKeyRCNVZZREUHJFNL-ZBFHGGJFSA-N
XLogP1.14
TPSA144.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 51.14
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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Related Compounds

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 42966853
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2426675
[2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 7041899
2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 1120682
phenacyl 2-(2-nitrophenyl)sulfonylbenzoate
CID 126188315
8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763356
1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 6581811
[2-(2-chlorophenyl)-2-oxoethyl] (2R,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 40786871
benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246604
phenacyl 2-nitrocyclopropane-1-carboxylate
CID 55728545
4-hydroxy-1-(2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43092681
(2S)-4-hydroxy-1-(2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 61144403

Frequently Asked Questions

What is the IUPAC name of phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (CID 41114667) is phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is RCNVZZREUHJFNL-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H18N2O8S/c22-14-10-16(19(24)29-12-17(23)13-6-2-1-3-7-13)20(11-14)30(27,28)18-9-5-4-8-15(18)21(25)26/h1-9,14,16,22H,10-12H2/t14-,16+/m1/s1.
What are the key properties of phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 434.43 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 41114667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).