tert-butyl 4-(3-methoxypropylsulfanyl)piperidine-1-carboxylate

C14H27NO3S — CID 57476928

IUPACtert-butyl 4-(3-methoxypropylsulfanyl)piperidine-1-carboxylate
SMILESCOCCCSC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H27NO3S/c1-14(2,3)18-13(16)15-8-6-12(7-9-15)19-11-5-10-17-4/h12H,5-11H2,1-4H3
InChIKeyLZNDQDBMBDHOBL-UHFFFAOYSA-N
MW289.44 g/mol
LogP3.16
Rot. Bonds5

About tert-butyl 4-(3-methoxypropylsulfanyl)piperidine-1-carboxylate

tert-butyl 4-(3-methoxypropylsulfanyl)piperidine-1-carboxylate (PubChem CID 57476928) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is tert-butyl 4-(3-methoxypropylsulfanyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-methoxypropylsulfanyl)piperidine-1-carboxylate
PubChem CID57476928
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Nametert-butyl 4-(3-methoxypropylsulfanyl)piperidine-1-carboxylate
SMILESCOCCCSC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H27NO3S/c1-14(2,3)18-13(16)15-8-6-12(7-9-15)19-11-5-10-17-4/h12H,5-11H2,1-4H3
InChIKeyLZNDQDBMBDHOBL-UHFFFAOYSA-N
XLogP3.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl 4-(3-methoxypropylsulfanyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-methoxypropylsulfanyl)piperidine-1-carboxylate (CID 57476928) is tert-butyl 4-(3-methoxypropylsulfanyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-methoxypropylsulfanyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-methoxypropylsulfanyl)piperidine-1-carboxylate is COCCCSC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-methoxypropylsulfanyl)piperidine-1-carboxylate?
The InChIKey is LZNDQDBMBDHOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-14(2,3)18-13(16)15-8-6-12(7-9-15)19-11-5-10-17-4/h12H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-(3-methoxypropylsulfanyl)piperidine-1-carboxylate?
tert-butyl 4-(3-methoxypropylsulfanyl)piperidine-1-carboxylate has a molecular weight of 289.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methoxypropylsulfanyl)piperidine-1-carboxylate is sourced from PubChem (CID 57476928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).