1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid

C13H21NO5S — CID 120540077

IUPAC1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)C1CCS(=O)(=O)C1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C13H21NO5S/c1-14(11(15)10-5-8-20(18,19)9-10)13(12(16)17)6-3-2-4-7-13/h10H,2-9H2,1H3,(H,16,17)
InChIKeyQSPJEBSTWZTAHE-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.67
Rot. Bonds3

About 1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid

1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120540077) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120540077
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)C1CCS(=O)(=O)C1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C13H21NO5S/c1-14(11(15)10-5-8-20(18,19)9-10)13(12(16)17)6-3-2-4-7-13/h10H,2-9H2,1H3,(H,16,17)
InChIKeyQSPJEBSTWZTAHE-UHFFFAOYSA-N
XLogP0.67
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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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Related Compounds

1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120539863
1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid
CID 80610840
N-(dicyclopropylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 49343158
(3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 94441040
N-cyclohexyl-N-(2-hydroxyethyl)-1,1-dioxothiolane-3-carboxamide
CID 54942759
1-[(1,1-dioxothiolane-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 43169412
1-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
CID 130573712
methyl 2-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952441
N-(2-chloroethyl)-N-cyclopentyl-1,1-dioxothiolane-3-carboxamide
CID 64906251
N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 114760219
(3R)-N',N'-dimethyl-1,1-dioxothiolane-3-carbohydrazide
CID 9092671
N-(2-chloroethyl)-1,1-dioxo-N-propylthiolane-3-carboxamide
CID 64906671

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid (CID 120540077) is 1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid is CN(C(=O)C1CCS(=O)(=O)C1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is QSPJEBSTWZTAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-14(11(15)10-5-8-20(18,19)9-10)13(12(16)17)6-3-2-4-7-13/h10H,2-9H2,1H3,(H,16,17).
What are the key properties of 1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid?
1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120540077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).