2-[3-(aminomethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C10H20N2O3S — CID 79886502

IUPAC2-[3-(aminomethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCC(CC)(CN)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H20N2O3S/c1-5-10(6-2,7-11)12-8(13)9(3,4)16(12,14)15/h5-7,11H2,1-4H3
InChIKeyJHEILIOPRPDBFM-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.45
Rot. Bonds4

About 2-[3-(aminomethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[3-(aminomethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886502) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-[3-(aminomethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[3-(aminomethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886502
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name2-[3-(aminomethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCC(CC)(CN)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H20N2O3S/c1-5-10(6-2,7-11)12-8(13)9(3,4)16(12,14)15/h5-7,11H2,1-4H3
InChIKeyJHEILIOPRPDBFM-UHFFFAOYSA-N
XLogP0.45
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[3-(aminomethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886502) is 2-[3-(aminomethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[3-(aminomethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[3-(aminomethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CCC(CC)(CN)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-[3-(aminomethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is JHEILIOPRPDBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-5-10(6-2,7-11)12-8(13)9(3,4)16(12,14)15/h5-7,11H2,1-4H3.
What are the key properties of 2-[3-(aminomethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[3-(aminomethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 248.35 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)pentan-3-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).