methyl 1-amino-3-butan-2-ylsulfanylcyclopentane-1-carboxylate

C11H21NO2S — CID 79653598

IUPACmethyl 1-amino-3-butan-2-ylsulfanylcyclopentane-1-carboxylate
SMILESCCC(C)SC1CCC(N)(C(=O)OC)C1
InChIInChI=1S/C11H21NO2S/c1-4-8(2)15-9-5-6-11(12,7-9)10(13)14-3/h8-9H,4-7,12H2,1-3H3
InChIKeyGTUPEFWAFOFVPA-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.94
Rot. Bonds4

About methyl 1-amino-3-butan-2-ylsulfanylcyclopentane-1-carboxylate

methyl 1-amino-3-butan-2-ylsulfanylcyclopentane-1-carboxylate (PubChem CID 79653598) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is methyl 1-amino-3-butan-2-ylsulfanylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-butan-2-ylsulfanylcyclopentane-1-carboxylate
PubChem CID79653598
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namemethyl 1-amino-3-butan-2-ylsulfanylcyclopentane-1-carboxylate
SMILESCCC(C)SC1CCC(N)(C(=O)OC)C1
InChIInChI=1S/C11H21NO2S/c1-4-8(2)15-9-5-6-11(12,7-9)10(13)14-3/h8-9H,4-7,12H2,1-3H3
InChIKeyGTUPEFWAFOFVPA-UHFFFAOYSA-N
XLogP1.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-butan-2-ylsulfanylcyclopentane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-butan-2-ylsulfanylcyclopentane-1-carboxylate (CID 79653598) is methyl 1-amino-3-butan-2-ylsulfanylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-butan-2-ylsulfanylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-butan-2-ylsulfanylcyclopentane-1-carboxylate is CCC(C)SC1CCC(N)(C(=O)OC)C1.
What is the InChIKey of methyl 1-amino-3-butan-2-ylsulfanylcyclopentane-1-carboxylate?
The InChIKey is GTUPEFWAFOFVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-4-8(2)15-9-5-6-11(12,7-9)10(13)14-3/h8-9H,4-7,12H2,1-3H3.
What are the key properties of methyl 1-amino-3-butan-2-ylsulfanylcyclopentane-1-carboxylate?
methyl 1-amino-3-butan-2-ylsulfanylcyclopentane-1-carboxylate has a molecular weight of 231.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-butan-2-ylsulfanylcyclopentane-1-carboxylate is sourced from PubChem (CID 79653598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).