1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid

C12H23NO2S — CID 107756199

IUPAC1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(SCCC(C)C)C1
InChIInChI=1S/C12H23NO2S/c1-9(2)5-7-16-10-4-6-12(8-10,13-3)11(14)15/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyYYQVZFVTPCRXTO-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.36
Rot. Bonds6

About 1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid

1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid (PubChem CID 107756199) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid
PubChem CID107756199
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(SCCC(C)C)C1
InChIInChI=1S/C12H23NO2S/c1-9(2)5-7-16-10-4-6-12(8-10,13-3)11(14)15/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyYYQVZFVTPCRXTO-UHFFFAOYSA-N
XLogP2.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79656085
methyl 1-(ethylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate
CID 107756300
1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxamide
CID 107756277
3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79656821
ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate
CID 107756248
1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid
CID 79648891
methyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate
CID 107756279
3-cyclopentylsulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79654044
[3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentyl]methanol
CID 107764868
[1-(cyclopropylamino)-3-(3-methylbutylsulfanyl)cyclohexyl]methanol
CID 107764890
1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid
CID 79656319
1-(methylamino)-3-[4-(2-methylpropyl)piperazin-1-yl]cyclopentane-1-carboxylic acid
CID 79651121

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid (CID 107756199) is 1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid is CNC1(C(=O)O)CCC(SCCC(C)C)C1.
What is the InChIKey of 1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid?
The InChIKey is YYQVZFVTPCRXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-9(2)5-7-16-10-4-6-12(8-10,13-3)11(14)15/h9-10,13H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid?
1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid has a molecular weight of 245.39 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 107756199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).