tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate

C15H28N2O4S — CID 106636999

IUPACtert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C15H28N2O4S/c1-15(2,3)21-14(18)17-8-4-5-13(17)11-16-12-6-9-22(19,20)10-7-12/h12-13,16H,4-11H2,1-3H3
InChIKeyOHWJEFFCWRBNFM-UHFFFAOYSA-N
MW332.47 g/mol
LogP1.55
Rot. Bonds3

About tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 106636999) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID106636999
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Nametert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C15H28N2O4S/c1-15(2,3)21-14(18)17-8-4-5-13(17)11-16-12-6-9-22(19,20)10-7-12/h12-13,16H,4-11H2,1-3H3
InChIKeyOHWJEFFCWRBNFM-UHFFFAOYSA-N
XLogP1.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(cyclooctylamino)methyl]pyrrolidine-1-carboxylate
CID 106636324
tert-butyl 2-[[(4-ethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106638143
tert-butyl 2-[[(1-methylpyrrolidin-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 103748317
tert-butyl 2-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate
CID 107248940
tert-butyl 2-[[(4,4-dimethylcyclohexyl)amino]methyl]piperidine-1-carboxylate
CID 106633982
tert-butyl 2-[(oxetan-3-ylamino)methyl]piperidine-1-carboxylate
CID 103874776
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 2-[[(3,3-dimethylcyclopentyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106639509
tert-butyl 2-[[(3,5-dimethylcyclohexyl)amino]methyl]piperidine-1-carboxylate
CID 106634012
tert-butyl 2-[[(3-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
CID 112753639
tert-butyl 2-[[(3,3-dimethylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106639036
tert-butyl 2-[[(1,5-dimethylpyrrolidin-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 103782669

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 106636999) is tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNC1CCS(=O)(=O)CC1.
What is the InChIKey of tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is OHWJEFFCWRBNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-15(2,3)21-14(18)17-8-4-5-13(17)11-16-12-6-9-22(19,20)10-7-12/h12-13,16H,4-11H2,1-3H3.
What are the key properties of tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 332.47 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106636999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).