methyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate

C13H23NO3S — CID 43403843

IUPACmethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate
SMILESCCCCSCC(=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C13H23NO3S/c1-3-4-9-18-10-12(15)14-7-5-11(6-8-14)13(16)17-2/h11H,3-10H2,1-2H3
InChIKeyMSPHEGBJUGROGT-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.93
Rot. Bonds6

About methyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate

methyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate (PubChem CID 43403843) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is methyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate
PubChem CID43403843
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Namemethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate
SMILESCCCCSCC(=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C13H23NO3S/c1-3-4-9-18-10-12(15)14-7-5-11(6-8-14)13(16)17-2/h11H,3-10H2,1-2H3
InChIKeyMSPHEGBJUGROGT-UHFFFAOYSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate (CID 43403843) is methyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate is CCCCSCC(=O)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate?
The InChIKey is MSPHEGBJUGROGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-3-4-9-18-10-12(15)14-7-5-11(6-8-14)13(16)17-2/h11H,3-10H2,1-2H3.
What are the key properties of methyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate?
methyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate has a molecular weight of 273.40 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate is sourced from PubChem (CID 43403843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).