tert-butyl 4-[3,3-bis(hydroxysulfanyl)cyclobutyl]piperidine-1-carboxylate

C14H25NO4S2 — CID 175111448

IUPACtert-butyl 4-[3,3-bis(hydroxysulfanyl)cyclobutyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CC(SO)(SO)C2)CC1
InChIInChI=1S/C14H25NO4S2/c1-13(2,3)19-12(16)15-6-4-10(5-7-15)11-8-14(9-11,20-17)21-18/h10-11,17-18H,4-9H2,1-3H3
InChIKeyUFSAOKIWSZIXBW-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl 4-[3,3-bis(hydroxysulfanyl)cyclobutyl]piperidine-1-carboxylate

tert-butyl 4-[3,3-bis(hydroxysulfanyl)cyclobutyl]piperidine-1-carboxylate (PubChem CID 175111448) has the molecular formula C14H25NO4S2 and a molecular weight of 335.49 g/mol. Its IUPAC name is tert-butyl 4-[3,3-bis(hydroxysulfanyl)cyclobutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3,3-bis(hydroxysulfanyl)cyclobutyl]piperidine-1-carboxylate
PubChem CID175111448
Molecular FormulaC14H25NO4S2
Molecular Weight335.49 g/mol
Exact Mass335.12
IUPAC Nametert-butyl 4-[3,3-bis(hydroxysulfanyl)cyclobutyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CC(SO)(SO)C2)CC1
InChIInChI=1S/C14H25NO4S2/c1-13(2,3)19-12(16)15-6-4-10(5-7-15)11-8-14(9-11,20-17)21-18/h10-11,17-18H,4-9H2,1-3H3
InChIKeyUFSAOKIWSZIXBW-UHFFFAOYSA-N
XLogP4.15
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
tert-butyl 4-[(3S)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 97300200
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849
bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate
CID 174479814
tert-butyl 4-(3-hydroxycyclohexyl)piperidine-1-carboxylate
CID 83404845
methyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phosphinous acid
CID 142458363
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl 4-[2-(methylamino)propan-2-yl]piperidine-1-carboxylate
CID 84708894
tert-butyl (4aR,8aS)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 127262569
tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate
CID 142509299

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,3-bis(hydroxysulfanyl)cyclobutyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3,3-bis(hydroxysulfanyl)cyclobutyl]piperidine-1-carboxylate (CID 175111448) is tert-butyl 4-[3,3-bis(hydroxysulfanyl)cyclobutyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3,3-bis(hydroxysulfanyl)cyclobutyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3,3-bis(hydroxysulfanyl)cyclobutyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CC(SO)(SO)C2)CC1.
What is the InChIKey of tert-butyl 4-[3,3-bis(hydroxysulfanyl)cyclobutyl]piperidine-1-carboxylate?
The InChIKey is UFSAOKIWSZIXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S2/c1-13(2,3)19-12(16)15-6-4-10(5-7-15)11-8-14(9-11,20-17)21-18/h10-11,17-18H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-[3,3-bis(hydroxysulfanyl)cyclobutyl]piperidine-1-carboxylate?
tert-butyl 4-[3,3-bis(hydroxysulfanyl)cyclobutyl]piperidine-1-carboxylate has a molecular weight of 335.49 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,3-bis(hydroxysulfanyl)cyclobutyl]piperidine-1-carboxylate is sourced from PubChem (CID 175111448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).