2-(3-amino-2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C7H14N2O4S — CID 79887122

IUPAC2-(3-amino-2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC(O)CN)S1(=O)=O
InChIInChI=1S/C7H14N2O4S/c1-7(2)6(11)9(14(7,12)13)4-5(10)3-8/h5,10H,3-4,8H2,1-2H3
InChIKeyRJEXQGKITRYUHJ-UHFFFAOYSA-N
MW222.27 g/mol
LogP-1.74
Rot. Bonds3

About 2-(3-amino-2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-(3-amino-2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79887122) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-(3-amino-2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(3-amino-2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79887122
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name2-(3-amino-2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC(O)CN)S1(=O)=O
InChIInChI=1S/C7H14N2O4S/c1-7(2)6(11)9(14(7,12)13)4-5(10)3-8/h5,10H,3-4,8H2,1-2H3
InChIKeyRJEXQGKITRYUHJ-UHFFFAOYSA-N
XLogP-1.74
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(3-amino-2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79887122) is 2-(3-amino-2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(3-amino-2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(3-amino-2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CC(O)CN)S1(=O)=O.
What is the InChIKey of 2-(3-amino-2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is RJEXQGKITRYUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O4S/c1-7(2)6(11)9(14(7,12)13)4-5(10)3-8/h5,10H,3-4,8H2,1-2H3.
What are the key properties of 2-(3-amino-2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(3-amino-2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 222.27 g/mol, XLogP of -1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79887122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).