1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid

C13H17ClN2O3S — CID 81166939

IUPAC1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
SMILESCN(Cc1ccc(Cl)s1)C(=O)CNC1(C(=O)O)CCC1
InChIInChI=1S/C13H17ClN2O3S/c1-16(8-9-3-4-10(14)20-9)11(17)7-15-13(12(18)19)5-2-6-13/h3-4,15H,2,5-8H2,1H3,(H,18,19)
InChIKeyCCXFYUPPIGBVKE-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.96
Rot. Bonds6

About 1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid

1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 81166939) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
PubChem CID81166939
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
SMILESCN(Cc1ccc(Cl)s1)C(=O)CNC1(C(=O)O)CCC1
InChIInChI=1S/C13H17ClN2O3S/c1-16(8-9-3-4-10(14)20-9)11(17)7-15-13(12(18)19)5-2-6-13/h3-4,15H,2,5-8H2,1H3,(H,18,19)
InChIKeyCCXFYUPPIGBVKE-UHFFFAOYSA-N
XLogP1.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(3-methylpyrrolidin-3-yl)amino]acetamide
CID 107423836
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
CID 60951660
2-(carbamoylamino)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 167865036
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid
CID 54874852
1-[[2-(N-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
CID 81167198
2-(4-chlorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 78792244
N-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-N-methylpentanamide
CID 79198622
N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide
CID 79410702
N-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-N-methylpropanamide
CID 54869433
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-piperidin-3-ylacetamide
CID 62675072
1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 29051217
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid (CID 81166939) is 1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid is CN(Cc1ccc(Cl)s1)C(=O)CNC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is CCXFYUPPIGBVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-16(8-9-3-4-10(14)20-9)11(17)7-15-13(12(18)19)5-2-6-13/h3-4,15H,2,5-8H2,1H3,(H,18,19).
What are the key properties of 1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 316.81 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81166939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).