(4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate

C18H19N3O8S — CID 173270117

IUPAC(4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate
SMILESCS(=O)(=O)O[C@H]1C[C@@H](C=Cc2ccno2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H19N3O8S/c1-30(25,26)29-17-10-15(6-7-16-8-9-19-28-16)20(11-17)18(22)27-12-13-2-4-14(5-3-13)21(23)24/h2-9,15,17H,10-12H2,1H3/t15-,17+/m1/s1
InChIKeyHCZSYBMXBMASBV-WBVHZDCISA-N
MW437.43 g/mol
LogP2.35
Rot. Bonds7

About (4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate (PubChem CID 173270117) has the molecular formula C18H19N3O8S and a molecular weight of 437.43 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate
PubChem CID173270117
Molecular FormulaC18H19N3O8S
Molecular Weight437.43 g/mol
Exact Mass437.09
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate
SMILESCS(=O)(=O)O[C@H]1C[C@@H](C=Cc2ccno2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H19N3O8S/c1-30(25,26)29-17-10-15(6-7-16-8-9-19-28-16)20(11-17)18(22)27-12-13-2-4-14(5-3-13)21(23)24/h2-9,15,17H,10-12H2,1H3/t15-,17+/m1/s1
InChIKeyHCZSYBMXBMASBV-WBVHZDCISA-N
XLogP2.35
TPSA142.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18638793
(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 139608447
(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18641549
2-O-ethoxycarbonyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 25054909
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
(4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57141099
(4-nitrophenyl)methyl (2S,4R)-2-[(1R,2R)-2-(dimethylcarbamoyl)cyclopropyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57235017
(4-nitrophenyl)methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 88524516
(4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate
CID 18642547
(4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 76500494
(4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18639280
(4-nitrophenyl)methyl (2S,4R)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 86752003

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate (CID 173270117) is (4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate is CS(=O)(=O)O[C@H]1C[C@@H](C=Cc2ccno2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is HCZSYBMXBMASBV-WBVHZDCISA-N. The full InChI is InChI=1S/C18H19N3O8S/c1-30(25,26)29-17-10-15(6-7-16-8-9-19-28-16)20(11-17)18(22)27-12-13-2-4-14(5-3-13)21(23)24/h2-9,15,17H,10-12H2,1H3/t15-,17+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 437.43 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 173270117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).