tert-butyl 3-[[(2Z,4E)-5-chloro-2-sulfanylpenta-2,4-dienoyl]amino]piperidine-1-carboxylate

C15H23ClN2O3S — CID 143028613

IUPACtert-butyl 3-[[(2Z,4E)-5-chloro-2-sulfanylpenta-2,4-dienoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)/C(S)=C/C=C/Cl)C1
InChIInChI=1S/C15H23ClN2O3S/c1-15(2,3)21-14(20)18-9-5-6-11(10-18)17-13(19)12(22)7-4-8-16/h4,7-8,11,22H,5-6,9-10H2,1-3H3,(H,17,19)/b8-4+,12-7-
InChIKeyRSWCDAYJBZACRL-LLZLKJDISA-N
MW346.88 g/mol
LogP3.07
Rot. Bonds3

About tert-butyl 3-[[(2Z,4E)-5-chloro-2-sulfanylpenta-2,4-dienoyl]amino]piperidine-1-carboxylate

tert-butyl 3-[[(2Z,4E)-5-chloro-2-sulfanylpenta-2,4-dienoyl]amino]piperidine-1-carboxylate (PubChem CID 143028613) has the molecular formula C15H23ClN2O3S and a molecular weight of 346.88 g/mol. Its IUPAC name is tert-butyl 3-[[(2Z,4E)-5-chloro-2-sulfanylpenta-2,4-dienoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2Z,4E)-5-chloro-2-sulfanylpenta-2,4-dienoyl]amino]piperidine-1-carboxylate
PubChem CID143028613
Molecular FormulaC15H23ClN2O3S
Molecular Weight346.88 g/mol
Exact Mass346.11
IUPAC Nametert-butyl 3-[[(2Z,4E)-5-chloro-2-sulfanylpenta-2,4-dienoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)/C(S)=C/C=C/Cl)C1
InChIInChI=1S/C15H23ClN2O3S/c1-15(2,3)21-14(20)18-9-5-6-11(10-18)17-13(19)12(22)7-4-8-16/h4,7-8,11,22H,5-6,9-10H2,1-3H3,(H,17,19)/b8-4+,12-7-
InChIKeyRSWCDAYJBZACRL-LLZLKJDISA-N
XLogP3.07
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl (3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]piperidine-1-carboxylate
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tert-butyl 3-(ethylsulfonylamino)piperidine-1-carboxylate
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tert-butyl 3-[[ethyl(methyl)carbamoyl]amino]piperidine-1-carboxylate
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tert-butyl 3-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2Z,4E)-5-chloro-2-sulfanylpenta-2,4-dienoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2Z,4E)-5-chloro-2-sulfanylpenta-2,4-dienoyl]amino]piperidine-1-carboxylate (CID 143028613) is tert-butyl 3-[[(2Z,4E)-5-chloro-2-sulfanylpenta-2,4-dienoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2Z,4E)-5-chloro-2-sulfanylpenta-2,4-dienoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2Z,4E)-5-chloro-2-sulfanylpenta-2,4-dienoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NC(=O)/C(S)=C/C=C/Cl)C1.
What is the InChIKey of tert-butyl 3-[[(2Z,4E)-5-chloro-2-sulfanylpenta-2,4-dienoyl]amino]piperidine-1-carboxylate?
The InChIKey is RSWCDAYJBZACRL-LLZLKJDISA-N. The full InChI is InChI=1S/C15H23ClN2O3S/c1-15(2,3)21-14(20)18-9-5-6-11(10-18)17-13(19)12(22)7-4-8-16/h4,7-8,11,22H,5-6,9-10H2,1-3H3,(H,17,19)/b8-4+,12-7-.
What are the key properties of tert-butyl 3-[[(2Z,4E)-5-chloro-2-sulfanylpenta-2,4-dienoyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[(2Z,4E)-5-chloro-2-sulfanylpenta-2,4-dienoyl]amino]piperidine-1-carboxylate has a molecular weight of 346.88 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2Z,4E)-5-chloro-2-sulfanylpenta-2,4-dienoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 143028613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).