1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid

C12H21NO3S — CID 79582619

IUPAC1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC1CCSC1COC1
InChIInChI=1S/C12H21NO3S/c1-13-12(11(14)15)5-2-3-9(12)4-6-17-10-7-16-8-10/h9-10,13H,2-8H2,1H3,(H,14,15)
InChIKeyCJAOKAQIUTUTBB-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.35
Rot. Bonds6

About 1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid

1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid (PubChem CID 79582619) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
PubChem CID79582619
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC1CCSC1COC1
InChIInChI=1S/C12H21NO3S/c1-13-12(11(14)15)5-2-3-9(12)4-6-17-10-7-16-8-10/h9-10,13H,2-8H2,1H3,(H,14,15)
InChIKeyCJAOKAQIUTUTBB-UHFFFAOYSA-N
XLogP1.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 79588230
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79582454
2-(2-methoxyethyl)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79581865
1-(methylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid
CID 79581399
2-[2-(4,4-dimethylpiperidin-1-yl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79564307
2-[2-[cyclohexyl(methyl)amino]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79563722
1-(methylamino)-2-[2-(oxan-2-ylmethoxy)ethyl]cyclopentane-1-carboxylic acid
CID 79581156
1-(methylamino)-2-(2-phenoxyethyl)cyclopentane-1-carboxylic acid
CID 79587207
1-(methylamino)-2-[2-[2-(2-methylpropoxy)ethoxy]ethyl]cyclopentane-1-carboxylic acid
CID 106448929
1-(methylamino)-2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]cyclopentane-1-carboxylic acid
CID 115942606
1-(methylamino)-2-[2-[propan-2-yl(propyl)amino]ethyl]cyclopentane-1-carboxylic acid
CID 79564430
2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79587585

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid (CID 79582619) is 1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid is CNC1(C(=O)O)CCCC1CCSC1COC1.
What is the InChIKey of 1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid?
The InChIKey is CJAOKAQIUTUTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-13-12(11(14)15)5-2-3-9(12)4-6-17-10-7-16-8-10/h9-10,13H,2-8H2,1H3,(H,14,15).
What are the key properties of 1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid?
1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid has a molecular weight of 259.37 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79582619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).