2-[4-(cyclopropylamino)butyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C11H20N2O3S — CID 79887402

IUPAC2-[4-(cyclopropylamino)butyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCCNC2CC2)S1(=O)=O
InChIInChI=1S/C11H20N2O3S/c1-11(2)10(14)13(17(11,15)16)8-4-3-7-12-9-5-6-9/h9,12H,3-8H2,1-2H3
InChIKeyFHPXXSIFZFLZGS-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.47
Rot. Bonds6

About 2-[4-(cyclopropylamino)butyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[4-(cyclopropylamino)butyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79887402) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[4-(cyclopropylamino)butyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[4-(cyclopropylamino)butyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79887402
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name2-[4-(cyclopropylamino)butyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCCNC2CC2)S1(=O)=O
InChIInChI=1S/C11H20N2O3S/c1-11(2)10(14)13(17(11,15)16)8-4-3-7-12-9-5-6-9/h9,12H,3-8H2,1-2H3
InChIKeyFHPXXSIFZFLZGS-UHFFFAOYSA-N
XLogP0.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[4-(cyclopropylamino)butyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[4-(cyclopropylamino)butyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79887402) is 2-[4-(cyclopropylamino)butyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[4-(cyclopropylamino)butyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[4-(cyclopropylamino)butyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CCCCNC2CC2)S1(=O)=O.
What is the InChIKey of 2-[4-(cyclopropylamino)butyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is FHPXXSIFZFLZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-11(2)10(14)13(17(11,15)16)8-4-3-7-12-9-5-6-9/h9,12H,3-8H2,1-2H3.
What are the key properties of 2-[4-(cyclopropylamino)butyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[4-(cyclopropylamino)butyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 260.36 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylamino)butyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79887402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).