1-(2-butylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-dodecylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-heptylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid

C46H87N3O7S3 — CID 160890311

IUPAC1-(2-butylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-dodecylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-heptylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCSCCN1CCCC(C(=O)O)C1.CCCCCCCSCCN1C(=O)CCC1C(=O)O.CCCCSCCN1CCCC(C(=O)O)C1
InChIInChI=1S/C20H39NO2S.C14H25NO3S.C12H23NO2S/c1-2-3-4-5-6-7-8-9-10-11-16-24-17-15-21-14-12-13-19(18-21)20(22)23;1-2-3-4-5-6-10-19-11-9-15-12(14(17)18)7-8-13(15)16;1-2-3-8-16-9-7-13-6-4-5-11(10-13)12(14)15/h19H,2-18H2,1H3,(H,22,23);12H,2-11H2,1H3,(H,17,18);11H,2-10H2,1H3,(H,14,15)
InChIKeySOEIRXXURWVOMN-UHFFFAOYSA-N
MW890.42 g/mol
LogP10.52
Rot. Bonds32

About 1-(2-butylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-dodecylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-heptylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid

1-(2-butylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-dodecylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-heptylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 160890311) has the molecular formula C46H87N3O7S3 and a molecular weight of 890.42 g/mol. Its IUPAC name is 1-(2-butylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-dodecylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-heptylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-butylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-dodecylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-heptylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID160890311
Molecular FormulaC46H87N3O7S3
Molecular Weight890.42 g/mol
Exact Mass889.57
IUPAC Name1-(2-butylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-dodecylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-heptylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCSCCN1CCCC(C(=O)O)C1.CCCCCCCSCCN1C(=O)CCC1C(=O)O.CCCCSCCN1CCCC(C(=O)O)C1
InChIInChI=1S/C20H39NO2S.C14H25NO3S.C12H23NO2S/c1-2-3-4-5-6-7-8-9-10-11-16-24-17-15-21-14-12-13-19(18-21)20(22)23;1-2-3-4-5-6-10-19-11-9-15-12(14(17)18)7-8-13(15)16;1-2-3-8-16-9-7-13-6-4-5-11(10-13)12(14)15/h19H,2-18H2,1H3,(H,22,23);12H,2-11H2,1H3,(H,17,18);11H,2-10H2,1H3,(H,14,15)
InChIKeySOEIRXXURWVOMN-UHFFFAOYSA-N
XLogP10.52
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.42
LogP ≤ 510.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 1-(2-butylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-dodecylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-heptylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-butylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-dodecylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-heptylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid (CID 160890311) is 1-(2-butylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-dodecylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-heptylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-butylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-dodecylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-heptylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-butylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-dodecylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-heptylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid is CCCCCCCCCCCCSCCN1CCCC(C(=O)O)C1.CCCCCCCSCCN1C(=O)CCC1C(=O)O.CCCCSCCN1CCCC(C(=O)O)C1.
What is the InChIKey of 1-(2-butylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-dodecylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-heptylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is SOEIRXXURWVOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO2S.C14H25NO3S.C12H23NO2S/c1-2-3-4-5-6-7-8-9-10-11-16-24-17-15-21-14-12-13-19(18-21)20(22)23;1-2-3-4-5-6-10-19-11-9-15-12(14(17)18)7-8-13(15)16;1-2-3-8-16-9-7-13-6-4-5-11(10-13)12(14)15/h19H,2-18H2,1H3,(H,22,23);12H,2-11H2,1H3,(H,17,18);11H,2-10H2,1H3,(H,14,15).
What are the key properties of 1-(2-butylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-dodecylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-heptylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid?
1-(2-butylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-dodecylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-heptylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 890.42 g/mol, XLogP of 10.52, 32 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-dodecylsulfanylethyl)piperidine-3-carboxylic acid;1-(2-heptylsulfanylethyl)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 160890311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).