tert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate

C16H28N4O4S — CID 99811282

IUPACtert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCOCCCn1c(SC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)n[nH]c1=O
InChIInChI=1S/C16H28N4O4S/c1-16(2,3)24-15(22)19-8-6-12(10-19)11-25-14-18-17-13(21)20(14)7-5-9-23-4/h12H,5-11H2,1-4H3,(H,17,21)/t12-/m1/s1
InChIKeyQQCNODOEOYLLDT-GFCCVEGCSA-N
MW372.49 g/mol
LogP1.96
Rot. Bonds7

About tert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 99811282) has the molecular formula C16H28N4O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate
PubChem CID99811282
Molecular FormulaC16H28N4O4S
Molecular Weight372.49 g/mol
Exact Mass372.18
IUPAC Nametert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCOCCCn1c(SC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)n[nH]c1=O
InChIInChI=1S/C16H28N4O4S/c1-16(2,3)24-15(22)19-8-6-12(10-19)11-25-14-18-17-13(21)20(14)7-5-9-23-4/h12H,5-11H2,1-4H3,(H,17,21)/t12-/m1/s1
InChIKeyQQCNODOEOYLLDT-GFCCVEGCSA-N
XLogP1.96
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate (CID 99811282) is tert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate is COCCCn1c(SC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)n[nH]c1=O.
What is the InChIKey of tert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is QQCNODOEOYLLDT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H28N4O4S/c1-16(2,3)24-15(22)19-8-6-12(10-19)11-25-14-18-17-13(21)20(14)7-5-9-23-4/h12H,5-11H2,1-4H3,(H,17,21)/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 99811282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).