tert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate

C19H28N2O3S — CID 11617530

IUPACtert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)SCCCc2ccncc2)CC1
InChIInChI=1S/C19H28N2O3S/c1-19(2,3)24-18(23)21-12-8-16(9-13-21)17(22)25-14-4-5-15-6-10-20-11-7-15/h6-7,10-11,16H,4-5,8-9,12-14H2,1-3H3
InChIKeyFSOVMXHYRZNBEC-UHFFFAOYSA-N
MW364.51 g/mol
LogP3.92
Rot. Bonds5

About tert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate

tert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate (PubChem CID 11617530) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is tert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate
PubChem CID11617530
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Nametert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)SCCCc2ccncc2)CC1
InChIInChI=1S/C19H28N2O3S/c1-19(2,3)24-18(23)21-12-8-16(9-13-21)17(22)25-14-4-5-15-6-10-20-11-7-15/h6-7,10-11,16H,4-5,8-9,12-14H2,1-3H3
InChIKeyFSOVMXHYRZNBEC-UHFFFAOYSA-N
XLogP3.92
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
tert-butyl 4-ethylpiperidine-1-carboxylate;4-ethylpyridine
CID 123647865
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl 4-[dideuterio(pyridin-4-ylmethoxy)methyl]piperidine-1-carboxylate
CID 170943001
tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647440
tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
CID 143388255
tert-butyl 4-(3-pyridin-4-ylprop-2-enyl)piperidine-1-carboxylate
CID 66673725
tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540402
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 97171377

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate (CID 11617530) is tert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)SCCCc2ccncc2)CC1.
What is the InChIKey of tert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate?
The InChIKey is FSOVMXHYRZNBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-19(2,3)24-18(23)21-12-8-16(9-13-21)17(22)25-14-4-5-15-6-10-20-11-7-15/h6-7,10-11,16H,4-5,8-9,12-14H2,1-3H3.
What are the key properties of tert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate?
tert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate has a molecular weight of 364.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-pyridin-4-ylpropylsulfanylcarbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 11617530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).