2-[2-(2-hydroxypropylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C9H18N2O4S — CID 104594530

IUPAC2-[2-(2-hydroxypropylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(O)CNCCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H18N2O4S/c1-7(12)6-10-4-5-11-8(13)9(2,3)16(11,14)15/h7,10,12H,4-6H2,1-3H3
InChIKeyDDFURACJIUTDME-UHFFFAOYSA-N
MW250.32 g/mol
LogP-1.09
Rot. Bonds5

About 2-[2-(2-hydroxypropylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[2-(2-hydroxypropylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 104594530) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[2-(2-hydroxypropylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[2-(2-hydroxypropylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID104594530
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name2-[2-(2-hydroxypropylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(O)CNCCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H18N2O4S/c1-7(12)6-10-4-5-11-8(13)9(2,3)16(11,14)15/h7,10,12H,4-6H2,1-3H3
InChIKeyDDFURACJIUTDME-UHFFFAOYSA-N
XLogP-1.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(2-hydroxypropylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[2-(2-hydroxypropylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 104594530) is 2-[2-(2-hydroxypropylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[2-(2-hydroxypropylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[2-(2-hydroxypropylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC(O)CNCCN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-[2-(2-hydroxypropylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is DDFURACJIUTDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-7(12)6-10-4-5-11-8(13)9(2,3)16(11,14)15/h7,10,12H,4-6H2,1-3H3.
What are the key properties of 2-[2-(2-hydroxypropylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[2-(2-hydroxypropylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 250.32 g/mol, XLogP of -1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxypropylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 104594530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).