tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C19H32N4O2S — CID 139428354

IUPACtert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCNc2cc(SN)ccn2)CC1(C)C
InChIInChI=1S/C19H32N4O2S/c1-18(2,3)25-17(24)23-13-14(12-19(23,4)5)7-6-9-21-16-11-15(26-20)8-10-22-16/h8,10-11,14H,6-7,9,12-13,20H2,1-5H3,(H,21,22)
InChIKeyRIYCOZDHVSCSFM-UHFFFAOYSA-N
MW380.56 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139428354) has the molecular formula C19H32N4O2S and a molecular weight of 380.56 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139428354
Molecular FormulaC19H32N4O2S
Molecular Weight380.56 g/mol
Exact Mass380.22
IUPAC Nametert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCNc2cc(SN)ccn2)CC1(C)C
InChIInChI=1S/C19H32N4O2S/c1-18(2,3)25-17(24)23-13-14(12-19(23,4)5)7-6-9-21-16-11-15(26-20)8-10-22-16/h8,10-11,14H,6-7,9,12-13,20H2,1-5H3,(H,21,22)
InChIKeyRIYCOZDHVSCSFM-UHFFFAOYSA-N
XLogP4.28
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428432
tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane
CID 153335967
tert-butyl 4-[5-(5-aminosulfanyl-2-pyridinyl)pentyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428386
tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane
CID 153336146
tert-butyl 4-[4-(3-aminosulfanylpyrazol-1-yl)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428627
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate
CID 156639038
tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate
CID 139389032
tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 139416333
tert-butyl (4S)-4-(5-aminopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416268
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139428354) is tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCCNc2cc(SN)ccn2)CC1(C)C.
What is the InChIKey of tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is RIYCOZDHVSCSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S/c1-18(2,3)25-17(24)23-13-14(12-19(23,4)5)7-6-9-21-16-11-15(26-20)8-10-22-16/h8,10-11,14H,6-7,9,12-13,20H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 380.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(4-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139428354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).