(4-nitrophenyl)methyl 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

C30H32N2O12S2 — CID 19708750

IUPAC(4-nitrophenyl)methyl 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(=O)OC(c1ccc(-c2ccc(COS(C)(=O)=O)cc2)cc1)C1CC(OS(C)(=O)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H32N2O12S2/c1-20(33)43-29(25-12-10-24(11-13-25)23-8-4-22(5-9-23)19-42-45(2,37)38)28-16-27(44-46(3,39)40)17-31(28)30(34)41-18-21-6-14-26(15-7-21)32(35)36/h4-15,27-29H,16-19H2,1-3H3
InChIKeySDXJYDIQGRVTNC-UHFFFAOYSA-N
MW676.72 g/mol
LogP4.10
Rot. Bonds12

About (4-nitrophenyl)methyl 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

(4-nitrophenyl)methyl 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 19708750) has the molecular formula C30H32N2O12S2 and a molecular weight of 676.72 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID19708750
Molecular FormulaC30H32N2O12S2
Molecular Weight676.72 g/mol
Exact Mass676.14
IUPAC Name(4-nitrophenyl)methyl 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(=O)OC(c1ccc(-c2ccc(COS(C)(=O)=O)cc2)cc1)C1CC(OS(C)(=O)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H32N2O12S2/c1-20(33)43-29(25-12-10-24(11-13-25)23-8-4-22(5-9-23)19-42-45(2,37)38)28-16-27(44-46(3,39)40)17-31(28)30(34)41-18-21-6-14-26(15-7-21)32(35)36/h4-15,27-29H,16-19H2,1-3H3
InChIKeySDXJYDIQGRVTNC-UHFFFAOYSA-N
XLogP4.10
TPSA185.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.72
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 10675232
(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 (2S,4R)-2-[(1R,2R)-2-(dimethylcarbamoyl)cyclopropyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57235017
(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
(4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18639280
(4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 76500494
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
(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 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 19708750) is (4-nitrophenyl)methyl 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is CC(=O)OC(c1ccc(-c2ccc(COS(C)(=O)=O)cc2)cc1)C1CC(OS(C)(=O)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is SDXJYDIQGRVTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O12S2/c1-20(33)43-29(25-12-10-24(11-13-25)23-8-4-22(5-9-23)19-42-45(2,37)38)28-16-27(44-46(3,39)40)17-31(28)30(34)41-18-21-6-14-26(15-7-21)32(35)36/h4-15,27-29H,16-19H2,1-3H3.
What are the key properties of (4-nitrophenyl)methyl 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 676.72 g/mol, XLogP of 4.10, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 19708750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).