methyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate

C12H23NO2S — CID 107756279

IUPACmethyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(SCCC(C)C)C1
InChIInChI=1S/C12H23NO2S/c1-9(2)5-7-16-10-4-6-12(13,8-10)11(14)15-3/h9-10H,4-8,13H2,1-3H3
InChIKeyLGJIPAZOMKYFLS-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.19
Rot. Bonds5

About methyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate

methyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate (PubChem CID 107756279) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is methyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate
PubChem CID107756279
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Namemethyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(SCCC(C)C)C1
InChIInChI=1S/C12H23NO2S/c1-9(2)5-7-16-10-4-6-12(13,8-10)11(14)15-3/h9-10H,4-8,13H2,1-3H3
InChIKeyLGJIPAZOMKYFLS-UHFFFAOYSA-N
XLogP2.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxamide
CID 107756277
methyl 1-(ethylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate
CID 107756300
methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate
CID 79634347
1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid
CID 107756199
ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate
CID 107756248
1-amino-3-(2-methylpropylsulfanyl)cyclopentane-1-carboxylic acid
CID 79654513
methyl 1-amino-3-fluorocyclopentane-1-carboxylate
CID 115012639
methyl 1-amino-3-[2-methoxyethyl(2-methylpropyl)amino]cyclopentane-1-carboxylate
CID 79655290
methyl 1-amino-3-[methyl(2-methylpropyl)amino]cyclohexane-1-carboxylate
CID 79636591
methyl 1-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylate
CID 115383534
[3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentyl]methanol
CID 107764868
methyl 1-amino-3-(2-propoxyethoxy)cyclopentane-1-carboxylate
CID 79649404

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate (CID 107756279) is methyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate is COC(=O)C1(N)CCC(SCCC(C)C)C1.
What is the InChIKey of methyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate?
The InChIKey is LGJIPAZOMKYFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-9(2)5-7-16-10-4-6-12(13,8-10)11(14)15-3/h9-10H,4-8,13H2,1-3H3.
What are the key properties of methyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate?
methyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate has a molecular weight of 245.39 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 107756279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).