1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid

C13H21NO5S — CID 43399758

IUPAC1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCN(C(=O)CC1(C(=O)O)CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO5S/c1-14(10-4-7-20(18,19)9-10)11(15)8-13(12(16)17)5-2-3-6-13/h10H,2-9H2,1H3,(H,16,17)
InChIKeyAJQHFZWCISTKKH-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.67
Rot. Bonds4

About 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid

1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 43399758) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID43399758
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCN(C(=O)CC1(C(=O)O)CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO5S/c1-14(10-4-7-20(18,19)9-10)11(15)8-13(12(16)17)5-2-3-6-13/h10H,2-9H2,1H3,(H,16,17)
InChIKeyAJQHFZWCISTKKH-UHFFFAOYSA-N
XLogP0.67
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 43399758) is 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid is CN(C(=O)CC1(C(=O)O)CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is AJQHFZWCISTKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-14(10-4-7-20(18,19)9-10)11(15)8-13(12(16)17)5-2-3-6-13/h10H,2-9H2,1H3,(H,16,17).
What are the key properties of 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 43399758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).