tert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate

C33H65N3O7S — CID 167542095

IUPACtert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate
SMILESCCCC1(C)CC(CCCN)CN1C(=O)OC(C)(C)C.CCCC1(C)CC(CCCOS(C)(=O)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO5S.C16H32N2O2/c1-7-10-17(5)12-14(9-8-11-22-24(6,20)21)13-18(17)15(19)23-16(2,3)4;1-6-9-16(5)11-13(8-7-10-17)12-18(16)14(19)20-15(2,3)4/h14H,7-13H2,1-6H3;13H,6-12,17H2,1-5H3
InChIKeyBICSCGDAGYBQFT-UHFFFAOYSA-N
MW647.96 g/mol
LogP7.10
Rot. Bonds12

About tert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate

tert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate (PubChem CID 167542095) has the molecular formula C33H65N3O7S and a molecular weight of 647.96 g/mol. Its IUPAC name is tert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate
PubChem CID167542095
Molecular FormulaC33H65N3O7S
Molecular Weight647.96 g/mol
Exact Mass647.45
IUPAC Nametert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate
SMILESCCCC1(C)CC(CCCN)CN1C(=O)OC(C)(C)C.CCCC1(C)CC(CCCOS(C)(=O)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO5S.C16H32N2O2/c1-7-10-17(5)12-14(9-8-11-22-24(6,20)21)13-18(17)15(19)23-16(2,3)4;1-6-9-16(5)11-13(8-7-10-17)12-18(16)14(19)20-15(2,3)4/h14H,7-13H2,1-6H3;13H,6-12,17H2,1-5H3
InChIKeyBICSCGDAGYBQFT-UHFFFAOYSA-N
XLogP7.10
TPSA128.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.96
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-4-(5-aminopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416268
bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid
CID 175729197
tert-butyl (4S)-4-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416435
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647
tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389237
tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate
CID 139389032
tert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate
CID 164521525
tert-butyl 3-(3-aminopropyl)piperidine-1-carboxylate
CID 68857542
tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide
CID 158303204
tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428432
3-(4,4-difluorocyclohexyl)propyl methanesulfonate
CID 142689451
tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 175544616

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate (CID 167542095) is tert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate is CCCC1(C)CC(CCCN)CN1C(=O)OC(C)(C)C.CCCC1(C)CC(CCCOS(C)(=O)=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate?
The InChIKey is BICSCGDAGYBQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO5S.C16H32N2O2/c1-7-10-17(5)12-14(9-8-11-22-24(6,20)21)13-18(17)15(19)23-16(2,3)4;1-6-9-16(5)11-13(8-7-10-17)12-18(16)14(19)20-15(2,3)4/h14H,7-13H2,1-6H3;13H,6-12,17H2,1-5H3.
What are the key properties of tert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate?
tert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate has a molecular weight of 647.96 g/mol, XLogP of 7.10, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate is sourced from PubChem (CID 167542095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).