tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate

C18H35NO5 — CID 134489072

IUPACtert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCCCCOCCCCCO)C1
InChIInChI=1S/C18H35NO5/c1-18(2,3)24-17(21)19-14-16(15-19)23-13-9-5-8-12-22-11-7-4-6-10-20/h16,20H,4-15H2,1-3H3
InChIKeyOIIZDYBPSROECN-UHFFFAOYSA-N
MW345.48 g/mol
LogP2.97
Rot. Bonds12

About tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate

tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate (PubChem CID 134489072) has the molecular formula C18H35NO5 and a molecular weight of 345.48 g/mol. Its IUPAC name is tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate
PubChem CID134489072
Molecular FormulaC18H35NO5
Molecular Weight345.48 g/mol
Exact Mass345.25
IUPAC Nametert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCCCCOCCCCCO)C1
InChIInChI=1S/C18H35NO5/c1-18(2,3)24-17(21)19-14-16(15-19)23-13-9-5-8-12-22-11-7-4-6-10-20/h16,20H,4-15H2,1-3H3
InChIKeyOIIZDYBPSROECN-UHFFFAOYSA-N
XLogP2.97
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate
CID 142365391
tert-butyl 4-[2-(4-hydroxybutoxy)ethyl]piperazine-1-carboxylate
CID 139791303
tert-butyl 3-(2-cyanoethoxy)azetidine-1-carboxylate
CID 170627049
tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate
CID 144780021
tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate
CID 146427934
tert-butyl 4-(6-methoxyhexoxy)piperidine-1-carboxylate
CID 22492952
tert-butyl 4-(7-bromoheptoxy)piperidine-1-carboxylate
CID 171081710
tert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 101261817
tert-butyl 4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 155783169
tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 96551969
tert-butyl 3-(5-hydroxypentylamino)pyrrolidine-1-carboxylate
CID 107302933
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate (CID 134489072) is tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCCCCCOCCCCCO)C1.
What is the InChIKey of tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate?
The InChIKey is OIIZDYBPSROECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO5/c1-18(2,3)24-17(21)19-14-16(15-19)23-13-9-5-8-12-22-11-7-4-6-10-20/h16,20H,4-15H2,1-3H3.
What are the key properties of tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate?
tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate has a molecular weight of 345.48 g/mol, XLogP of 2.97, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate is sourced from PubChem (CID 134489072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).