1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid

C13H25NO2S — CID 79588230

IUPAC1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC1CCSCC(C)C
InChIInChI=1S/C13H25NO2S/c1-10(2)9-17-8-6-11-5-4-7-13(11,14-3)12(15)16/h10-11,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyPYGMCBNTOKVGSD-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.61
Rot. Bonds7

About 1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid

1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid (PubChem CID 79588230) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
PubChem CID79588230
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC1CCSCC(C)C
InChIInChI=1S/C13H25NO2S/c1-10(2)9-17-8-6-11-5-4-7-13(11,14-3)12(15)16/h10-11,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyPYGMCBNTOKVGSD-UHFFFAOYSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79582454
1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 79582619
1-(methylamino)-2-[2-[2-(2-methylpropoxy)ethoxy]ethyl]cyclopentane-1-carboxylic acid
CID 106448929
2-(2-methoxyethyl)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79581865
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxamide
CID 79582927
1-(methylamino)-2-[2-[propan-2-yl(propyl)amino]ethyl]cyclopentane-1-carboxylic acid
CID 79564430
2-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79563615
1-(cyclopropylamino)-2-(2-propan-2-ylsulfanylethyl)cyclopentane-1-carboxylic acid
CID 79587823
2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79587585
2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79582767
2-[2-[cyclohexyl(methyl)amino]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79563722
2-[2-(4,4-dimethylpiperidin-1-yl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79564307

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid (CID 79588230) is 1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid is CNC1(C(=O)O)CCCC1CCSCC(C)C.
What is the InChIKey of 1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid?
The InChIKey is PYGMCBNTOKVGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-10(2)9-17-8-6-11-5-4-7-13(11,14-3)12(15)16/h10-11,14H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid?
1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid has a molecular weight of 259.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79588230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).