tert-butyl 3-[2-[2,3-bis[5-(2-hexyldecanoyloxy)pentanoyloxy]propoxy]-2-oxoethyl]azetidine-1-carboxylate

C55H99NO12 — CID 171051974

IUPACtert-butyl 3-[2-[2,3-bis[5-(2-hexyldecanoyloxy)pentanoyloxy]propoxy]-2-oxoethyl]azetidine-1-carboxylate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCC(=O)OCC(COC(=O)CC1CN(C(=O)OC(C)(C)C)C1)OC(=O)CCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C55H99NO12/c1-8-12-16-20-22-26-34-46(32-24-18-14-10-3)52(60)63-38-30-28-36-49(57)65-43-48(44-66-51(59)40-45-41-56(42-45)54(62)68-55(5,6)7)67-50(58)37-29-31-39-64-53(61)47(33-25-19-15-11-4)35-27-23-21-17-13-9-2/h45-48H,8-44H2,1-7H3
InChIKeyOXIFJOKZKNIJLZ-UHFFFAOYSA-N
MW966.39 g/mol
LogP13.34
Rot. Bonds43

About tert-butyl 3-[2-[2,3-bis[5-(2-hexyldecanoyloxy)pentanoyloxy]propoxy]-2-oxoethyl]azetidine-1-carboxylate

tert-butyl 3-[2-[2,3-bis[5-(2-hexyldecanoyloxy)pentanoyloxy]propoxy]-2-oxoethyl]azetidine-1-carboxylate (PubChem CID 171051974) has the molecular formula C55H99NO12 and a molecular weight of 966.39 g/mol. Its IUPAC name is tert-butyl 3-[2-[2,3-bis[5-(2-hexyldecanoyloxy)pentanoyloxy]propoxy]-2-oxoethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2,3-bis[5-(2-hexyldecanoyloxy)pentanoyloxy]propoxy]-2-oxoethyl]azetidine-1-carboxylate
PubChem CID171051974
Molecular FormulaC55H99NO12
Molecular Weight966.39 g/mol
Exact Mass965.72
IUPAC Nametert-butyl 3-[2-[2,3-bis[5-(2-hexyldecanoyloxy)pentanoyloxy]propoxy]-2-oxoethyl]azetidine-1-carboxylate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCC(=O)OCC(COC(=O)CC1CN(C(=O)OC(C)(C)C)C1)OC(=O)CCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C55H99NO12/c1-8-12-16-20-22-26-34-46(32-24-18-14-10-3)52(60)63-38-30-28-36-49(57)65-43-48(44-66-51(59)40-45-41-56(42-45)54(62)68-55(5,6)7)67-50(58)37-29-31-39-64-53(61)47(33-25-19-15-11-4)35-27-23-21-17-13-9-2/h45-48H,8-44H2,1-7H3
InChIKeyOXIFJOKZKNIJLZ-UHFFFAOYSA-N
XLogP13.34
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds43
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.39
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 3-[2-[2,3-bis[5-(2-hexyldecanoyloxy)pentanoyloxy]propoxy]-2-oxoethyl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
[6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175624496
[6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate
CID 175626060
[2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate
CID 135153106
[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175445264
[4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
CID 175624172
1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 169203793
[(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 131807367
[(2S)-2-dodecanoyloxy-3-tetradecanoyloxypropyl] heptadecanoate
CID 131807522
[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropyl] icosanoate
CID 131771687
[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] nonadecanoate
CID 56938020
[(2S)-1-henicosanoyloxy-3-tetradecanoyloxypropan-2-yl] docosanoate
CID 131808912

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2,3-bis[5-(2-hexyldecanoyloxy)pentanoyloxy]propoxy]-2-oxoethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[2,3-bis[5-(2-hexyldecanoyloxy)pentanoyloxy]propoxy]-2-oxoethyl]azetidine-1-carboxylate (CID 171051974) is tert-butyl 3-[2-[2,3-bis[5-(2-hexyldecanoyloxy)pentanoyloxy]propoxy]-2-oxoethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[2,3-bis[5-(2-hexyldecanoyloxy)pentanoyloxy]propoxy]-2-oxoethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[2,3-bis[5-(2-hexyldecanoyloxy)pentanoyloxy]propoxy]-2-oxoethyl]azetidine-1-carboxylate is CCCCCCCCC(CCCCCC)C(=O)OCCCCC(=O)OCC(COC(=O)CC1CN(C(=O)OC(C)(C)C)C1)OC(=O)CCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of tert-butyl 3-[2-[2,3-bis[5-(2-hexyldecanoyloxy)pentanoyloxy]propoxy]-2-oxoethyl]azetidine-1-carboxylate?
The InChIKey is OXIFJOKZKNIJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H99NO12/c1-8-12-16-20-22-26-34-46(32-24-18-14-10-3)52(60)63-38-30-28-36-49(57)65-43-48(44-66-51(59)40-45-41-56(42-45)54(62)68-55(5,6)7)67-50(58)37-29-31-39-64-53(61)47(33-25-19-15-11-4)35-27-23-21-17-13-9-2/h45-48H,8-44H2,1-7H3.
What are the key properties of tert-butyl 3-[2-[2,3-bis[5-(2-hexyldecanoyloxy)pentanoyloxy]propoxy]-2-oxoethyl]azetidine-1-carboxylate?
tert-butyl 3-[2-[2,3-bis[5-(2-hexyldecanoyloxy)pentanoyloxy]propoxy]-2-oxoethyl]azetidine-1-carboxylate has a molecular weight of 966.39 g/mol, XLogP of 13.34, 43 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2,3-bis[5-(2-hexyldecanoyloxy)pentanoyloxy]propoxy]-2-oxoethyl]azetidine-1-carboxylate is sourced from PubChem (CID 171051974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).