tert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate

C18H32N2O3S — CID 167986408

IUPACtert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSCC2CCCCNC2=O)CC1
InChIInChI=1S/C18H32N2O3S/c1-18(2,3)23-17(22)20-10-7-14(8-11-20)12-24-13-15-6-4-5-9-19-16(15)21/h14-15H,4-13H2,1-3H3,(H,19,21)
InChIKeyARPSSTVVNOBLGU-UHFFFAOYSA-N
MW356.53 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate

tert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate (PubChem CID 167986408) has the molecular formula C18H32N2O3S and a molecular weight of 356.53 g/mol. Its IUPAC name is tert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate
PubChem CID167986408
Molecular FormulaC18H32N2O3S
Molecular Weight356.53 g/mol
Exact Mass356.21
IUPAC Nametert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSCC2CCCCNC2=O)CC1
InChIInChI=1S/C18H32N2O3S/c1-18(2,3)23-17(22)20-10-7-14(8-11-20)12-24-13-15-6-4-5-9-19-16(15)21/h14-15H,4-13H2,1-3H3,(H,19,21)
InChIKeyARPSSTVVNOBLGU-UHFFFAOYSA-N
XLogP3.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-[(3R)-2-oxopiperidin-3-yl]ethyl]piperidine-1-carboxylate
CID 10335583
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276
tert-butyl 4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 53432568
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 161023381
tert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate
CID 83290488
tert-butyl 4-oxo-1,5-diazonane-1-carboxylate
CID 14106150
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
tert-butyl 4-methyl-1,5-diazocane-1-carboxylate
CID 82391173
tert-butyl 4-(piperidin-1-yloxymethyl)piperidine-1-carboxylate
CID 175363722
tert-butyl 4-(cyclohexyloxymethyl)piperidine-1-carboxylate
CID 19602738
tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 66564538

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate (CID 167986408) is tert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CSCC2CCCCNC2=O)CC1.
What is the InChIKey of tert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is ARPSSTVVNOBLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3S/c1-18(2,3)23-17(22)20-10-7-14(8-11-20)12-24-13-15-6-4-5-9-19-16(15)21/h14-15H,4-13H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 356.53 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167986408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).