[3-(3-tert-butylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine

C13H26N2O2S — CID 113417076

IUPAC[3-(3-tert-butylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine
SMILESCC(C)(C)C1CCN(C2(CN)CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H26N2O2S/c1-12(2,3)11-4-6-15(8-11)13(9-14)5-7-18(16,17)10-13/h11H,4-10,14H2,1-3H3
InChIKeyIAOROHPZWUMBMT-UHFFFAOYSA-N
MW274.43 g/mol
LogP0.87
Rot. Bonds2

About [3-(3-tert-butylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine

[3-(3-tert-butylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine (PubChem CID 113417076) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is [3-(3-tert-butylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine.

Molecular Properties

Compound Name[3-(3-tert-butylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine
PubChem CID113417076
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name[3-(3-tert-butylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine
SMILESCC(C)(C)C1CCN(C2(CN)CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H26N2O2S/c1-12(2,3)11-4-6-15(8-11)13(9-14)5-7-18(16,17)10-13/h11H,4-10,14H2,1-3H3
InChIKeyIAOROHPZWUMBMT-UHFFFAOYSA-N
XLogP0.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[3-(methoxymethyl)pyrrolidin-1-yl]-1,1-dioxothian-3-yl]methanamine
CID 64571099
[1-(3-tert-butylpyrrolidin-1-yl)-3-methylcyclobutyl]methanamine
CID 103563130
[3-(3-morpholin-4-ylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine
CID 63169895
[4-[3-(methoxymethyl)pyrrolidin-1-yl]-1,1-dioxothian-4-yl]methanamine
CID 64568494
[3-(2-methylpiperidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine
CID 63162443
[1-(3-tert-butylpyrrolidin-1-yl)-2-methoxycyclohexyl]methanamine
CID 106872730
[3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine
CID 63923838
[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine
CID 82746287
[4-tert-butyl-1-(3-methylpiperidin-1-yl)cyclohexyl]methanamine
CID 43079349
[3-(8-azaspiro[4.5]decan-8-yl)-1,1-dioxothian-3-yl]methanamine
CID 63923648
[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine
CID 107453906
[4-tert-butyl-1-(3-ethylpiperidin-1-yl)cyclohexyl]methanamine
CID 43584372

Frequently Asked Questions

What is the IUPAC name of [3-(3-tert-butylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine?
The IUPAC name of [3-(3-tert-butylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine (CID 113417076) is [3-(3-tert-butylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine.
What is the SMILES notation for [3-(3-tert-butylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine?
The canonical SMILES for [3-(3-tert-butylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine is CC(C)(C)C1CCN(C2(CN)CCS(=O)(=O)C2)C1.
What is the InChIKey of [3-(3-tert-butylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine?
The InChIKey is IAOROHPZWUMBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-12(2,3)11-4-6-15(8-11)13(9-14)5-7-18(16,17)10-13/h11H,4-10,14H2,1-3H3.
What are the key properties of [3-(3-tert-butylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine?
[3-(3-tert-butylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine has a molecular weight of 274.43 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-tert-butylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine is sourced from PubChem (CID 113417076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).