(4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate

C18H22N4O9S — CID 18639280

IUPAC(4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCN1CCN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H22N4O9S/c1-19-7-8-20(17(19)24)16(23)15-9-14(31-32(2,28)29)10-21(15)18(25)30-11-12-3-5-13(6-4-12)22(26)27/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyYZSBQMKBGFLHKC-CABCVRRESA-N
MW470.46 g/mol
LogP0.54
Rot. Bonds6

About (4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 18639280) has the molecular formula C18H22N4O9S and a molecular weight of 470.46 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID18639280
Molecular FormulaC18H22N4O9S
Molecular Weight470.46 g/mol
Exact Mass470.11
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCN1CCN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H22N4O9S/c1-19-7-8-20(17(19)24)16(23)15-9-14(31-32(2,28)29)10-21(15)18(25)30-11-12-3-5-13(6-4-12)22(26)27/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyYZSBQMKBGFLHKC-CABCVRRESA-N
XLogP0.54
TPSA156.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 50.54
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'}

Analyze (4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (2S,4R)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 86752003
(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-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
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
(4-nitrophenyl)methyl (2S,4R)-2-[(1R,2R)-2-(dimethylcarbamoyl)cyclopropyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57235017
(4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 76500494
(4-nitrophenyl)methyl 2-[(2S,4R)-4-methylsulfonyloxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-1,5-thiazocane-5-carboxylate
CID 139616524
(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-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 10675232

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 18639280) is (4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate is CN1CCN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is YZSBQMKBGFLHKC-CABCVRRESA-N. The full InChI is InChI=1S/C18H22N4O9S/c1-19-7-8-20(17(19)24)16(23)15-9-14(31-32(2,28)29)10-21(15)18(25)30-11-12-3-5-13(6-4-12)22(26)27/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 470.46 g/mol, XLogP of 0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 18639280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).