(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C21H22N2O8S — CID 2412523

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C21H22N2O8S/c1-14-4-6-18(7-5-14)32(27,28)22-8-2-3-19(22)21(24)30-12-16-10-17(23(25)26)9-15-11-29-13-31-20(15)16/h4-7,9-10,19H,2-3,8,11-13H2,1H3/t19-/m1/s1
InChIKeyDCBCFOPKLUCBLX-LJQANCHMSA-N
MW462.48 g/mol
LogP2.67
Rot. Bonds6

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2412523) has the molecular formula C21H22N2O8S and a molecular weight of 462.48 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2412523
Molecular FormulaC21H22N2O8S
Molecular Weight462.48 g/mol
Exact Mass462.11
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C21H22N2O8S/c1-14-4-6-18(7-5-14)32(27,28)22-8-2-3-19(22)21(24)30-12-16-10-17(23(25)26)9-15-11-29-13-31-20(15)16/h4-7,9-10,19H,2-3,8,11-13H2,1H3/t19-/m1/s1
InChIKeyDCBCFOPKLUCBLX-LJQANCHMSA-N
XLogP2.67
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2122720
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16958620
1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate
CID 9478017
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 2575864
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640669
(7-methyl-2-oxochromen-4-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2482740
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 41459080
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27004741
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2999511
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 2412523) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is DCBCFOPKLUCBLX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2O8S/c1-14-4-6-18(7-5-14)32(27,28)22-8-2-3-19(22)21(24)30-12-16-10-17(23(25)26)9-15-11-29-13-31-20(15)16/h4-7,9-10,19H,2-3,8,11-13H2,1H3/t19-/m1/s1.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 462.48 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2412523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).