tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate

C15H28N2O4S — CID 107242420

IUPACtert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C15H28N2O4S/c1-15(2,3)21-14(18)17-7-4-12(11-17)10-16-13-5-8-22(19,20)9-6-13/h12-13,16H,4-11H2,1-3H3
InChIKeyRWGGJQHJCIDEAK-UHFFFAOYSA-N
MW332.47 g/mol
LogP1.41
Rot. Bonds3

About tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 107242420) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID107242420
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Nametert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C15H28N2O4S/c1-15(2,3)21-14(18)17-7-4-12(11-17)10-16-13-5-8-22(19,20)9-6-13/h12-13,16H,4-11H2,1-3H3
InChIKeyRWGGJQHJCIDEAK-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 68999639
tert-butyl 3-[(piperidin-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 107242457
tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104530945
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242429
tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 75504138
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
CID 107239420
tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate
CID 115696340
tert-butyl 2-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 106636999
tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242518
tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103730170
tert-butyl 3-[[(4-propan-2-ylcyclohexyl)amino]methyl]azetidine-1-carboxylate
CID 58394498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 107242420) is tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC2CCS(=O)(=O)CC2)C1.
What is the InChIKey of tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is RWGGJQHJCIDEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-15(2,3)21-14(18)17-7-4-12(11-17)10-16-13-5-8-22(19,20)9-6-13/h12-13,16H,4-11H2,1-3H3.
What are the key properties of tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 332.47 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107242420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).