tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate

C21H34N2O3S — CID 139428432

IUPACtert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCCOc2ccc(SN)cc2)CC1(C)C
InChIInChI=1S/C21H34N2O3S/c1-20(2,3)26-19(24)23-15-16(14-21(23,4)5)8-6-7-13-25-17-9-11-18(27-22)12-10-17/h9-12,16H,6-8,13-15,22H2,1-5H3
InChIKeySPUYBYVGNQCXQS-UHFFFAOYSA-N
MW394.58 g/mol
LogP5.24
Rot. Bonds7

About tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139428432) has the molecular formula C21H34N2O3S and a molecular weight of 394.58 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139428432
Molecular FormulaC21H34N2O3S
Molecular Weight394.58 g/mol
Exact Mass394.23
IUPAC Nametert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCCOc2ccc(SN)cc2)CC1(C)C
InChIInChI=1S/C21H34N2O3S/c1-20(2,3)26-19(24)23-15-16(14-21(23,4)5)8-6-7-13-25-17-9-11-18(27-22)12-10-17/h9-12,16H,6-8,13-15,22H2,1-5H3
InChIKeySPUYBYVGNQCXQS-UHFFFAOYSA-N
XLogP5.24
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[5-(5-aminosulfanyl-2-pyridinyl)pentyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428386
tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428354
tert-butyl 4-[4-(3-aminosulfanylpyrazol-1-yl)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428627
tert-butyl (4S)-4-(5-aminopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416268
tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate
CID 139389032
tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389237
tert-butyl (4S)-4-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416435
bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid
CID 175729197
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647
2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid
CID 139389459
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane
CID 153335967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139428432) is tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCCCOc2ccc(SN)cc2)CC1(C)C.
What is the InChIKey of tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is SPUYBYVGNQCXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3S/c1-20(2,3)26-19(24)23-15-16(14-21(23,4)5)8-6-7-13-25-17-9-11-18(27-22)12-10-17/h9-12,16H,6-8,13-15,22H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 394.58 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139428432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).