(4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate

C19H24N2O10S — CID 18642547

IUPAC(4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)COC[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H24N2O10S/c1-3-8-29-18(22)13-28-12-16-9-17(31-32(2,26)27)10-20(16)19(23)30-11-14-4-6-15(7-5-14)21(24)25/h3-7,16-17H,1,8-13H2,2H3/t16-,17+/m0/s1
InChIKeyMBAFREPJUCGKGY-DLBZAZTESA-N
MW472.47 g/mol
LogP1.40
Rot. Bonds11

About (4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 18642547) has the molecular formula C19H24N2O10S and a molecular weight of 472.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID18642547
Molecular FormulaC19H24N2O10S
Molecular Weight472.47 g/mol
Exact Mass472.12
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)COC[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H24N2O10S/c1-3-8-29-18(22)13-28-12-16-9-17(31-32(2,26)27)10-20(16)19(23)30-11-14-4-6-15(7-5-14)21(24)25/h3-7,16-17H,1,8-13H2,2H3/t16-,17+/m0/s1
InChIKeyMBAFREPJUCGKGY-DLBZAZTESA-N
XLogP1.40
TPSA151.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[(2-amino-2-oxoethoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18641549
(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 139608447
(4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18638793
(4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 76500494
(4-nitrophenyl)methyl (2S,4R)-2-[(3-acetyl-2-oxoimidazolidin-1-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 15056165
2-O-ethoxycarbonyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 25054909
prop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57004862
(4-nitrophenyl)methyl (2S,4R)-2-[[2-(cyanoamino)ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57114237
(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 (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate
CID 173270117

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate (CID 18642547) is (4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate is C=CCOC(=O)COC[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is MBAFREPJUCGKGY-DLBZAZTESA-N. The full InChI is InChI=1S/C19H24N2O10S/c1-3-8-29-18(22)13-28-12-16-9-17(31-32(2,26)27)10-20(16)19(23)30-11-14-4-6-15(7-5-14)21(24)25/h3-7,16-17H,1,8-13H2,2H3/t16-,17+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 472.47 g/mol, XLogP of 1.40, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 18642547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).