(4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

C18H24N4O9S2 — CID 76500494

IUPAC(4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCN(C(N)=O)C(=O)CSCC1CC(OS(C)(=O)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H24N4O9S2/c1-20(17(19)24)16(23)11-32-10-14-7-15(31-33(2,28)29)8-21(14)18(25)30-9-12-3-5-13(6-4-12)22(26)27/h3-6,14-15H,7-11H2,1-2H3,(H2,19,24)
InChIKeyHJCQMEIKQMBEMS-UHFFFAOYSA-N
MW504.54 g/mol
LogP0.92
Rot. Bonds9

About (4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

(4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 76500494) has the molecular formula C18H24N4O9S2 and a molecular weight of 504.54 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID76500494
Molecular FormulaC18H24N4O9S2
Molecular Weight504.54 g/mol
Exact Mass504.10
IUPAC Name(4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCN(C(N)=O)C(=O)CSCC1CC(OS(C)(=O)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H24N4O9S2/c1-20(17(19)24)16(23)11-32-10-14-7-15(31-33(2,28)29)8-21(14)18(25)30-9-12-3-5-13(6-4-12)22(26)27/h3-6,14-15H,7-11H2,1-2H3,(H2,19,24)
InChIKeyHJCQMEIKQMBEMS-UHFFFAOYSA-N
XLogP0.92
TPSA179.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[(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 (2S,4S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10833979
(4-nitrophenyl)methyl (2S,4R)-2-[(1R,2R)-2-(dimethylcarbamoyl)cyclopropyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57235017
(4-nitrophenyl)methyl (2S,4R)-2-[[2-(cyanoamino)ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57114237
(4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate
CID 18642547
(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
(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-(2-aminoethylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 57315103
(4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18639280

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 76500494) is (4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is CN(C(N)=O)C(=O)CSCC1CC(OS(C)(=O)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is HJCQMEIKQMBEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O9S2/c1-20(17(19)24)16(23)11-32-10-14-7-15(31-33(2,28)29)8-21(14)18(25)30-9-12-3-5-13(6-4-12)22(26)27/h3-6,14-15H,7-11H2,1-2H3,(H2,19,24).
What are the key properties of (4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 504.54 g/mol, XLogP of 0.92, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 76500494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).