tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide

C15H22N4O8S — CID 143233368

IUPACtert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide
SMILESCC(C)(C)OC(=O)N1CCCC1.NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H17NO2.C6H5N3O6S/c1-9(2,3)12-8(11)10-6-4-5-7-10;7-16(14,15)6-2-1-4(8(10)11)3-5(6)9(12)13/h4-7H2,1-3H3;1-3H,(H2,7,14,15)
InChIKeyYDIYTJWPRKQPPP-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.17
Rot. Bonds3

About tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide

tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide (PubChem CID 143233368) has the molecular formula C15H22N4O8S and a molecular weight of 418.43 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide.

Molecular Properties

Compound Nametert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide
PubChem CID143233368
Molecular FormulaC15H22N4O8S
Molecular Weight418.43 g/mol
Exact Mass418.12
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide
SMILESCC(C)(C)OC(=O)N1CCCC1.NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H17NO2.C6H5N3O6S/c1-9(2,3)12-8(11)10-6-4-5-7-10;7-16(14,15)6-2-1-4(8(10)11)3-5(6)9(12)13/h4-7H2,1-3H3;1-3H,(H2,7,14,15)
InChIKeyYDIYTJWPRKQPPP-UHFFFAOYSA-N
XLogP2.17
TPSA175.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
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'}

Analyze tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide 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

(2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid
CID 166060976
tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene
CID 143596230
(2,4-dinitrophenyl) piperidine-1-carboxylate
CID 130386205
tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol
CID 145268921
5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate
CID 155729383
(2,4-dinitrophenyl)methyl piperidine-1-carboxylate
CID 58710918
tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride
CID 159735971
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 110630451
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138039396
[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate
CID 125498880

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide (CID 143233368) is tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide is CC(C)(C)OC(=O)N1CCCC1.NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide?
The InChIKey is YDIYTJWPRKQPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C6H5N3O6S/c1-9(2,3)12-8(11)10-6-4-5-7-10;7-16(14,15)6-2-1-4(8(10)11)3-5(6)9(12)13/h4-7H2,1-3H3;1-3H,(H2,7,14,15).
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide?
tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide has a molecular weight of 418.43 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide is sourced from PubChem (CID 143233368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).