3-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C12H19NO5S — CID 64835806

IUPAC3-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO5S/c1-12(2)8(9(12)11(15)16)10(14)13-5-7-3-4-19(17,18)6-7/h7-9H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUNUVCLKYPLZDEO-UHFFFAOYSA-N
MW289.35 g/mol
LogP-0.11
Rot. Bonds4

About 3-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64835806) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64835806
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO5S/c1-12(2)8(9(12)11(15)16)10(14)13-5-7-3-4-19(17,18)6-7/h7-9H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUNUVCLKYPLZDEO-UHFFFAOYSA-N
XLogP-0.11
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64835806) is 3-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is UNUVCLKYPLZDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-12(2)8(9(12)11(15)16)10(14)13-5-7-3-4-19(17,18)6-7/h7-9H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 289.35 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64835806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).