tert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate

C28H54N4O7 — CID 142939666

IUPACtert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate
SMILESCC(=O)CN1CCN(C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.CC(=O)OC(C)(C)C
InChIInChI=1S/C22H42N4O5.C6H12O2/c1-18(27)17-24-11-9-23(8)10-13-25(19(28)30-21(2,3)4)15-16-26(14-12-24)20(29)31-22(5,6)7;1-5(7)8-6(2,3)4/h9-17H2,1-8H3;1-4H3
InChIKeyHVEMIWBIXJCEIT-UHFFFAOYSA-N
MW558.76 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate

tert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate (PubChem CID 142939666) has the molecular formula C28H54N4O7 and a molecular weight of 558.76 g/mol. Its IUPAC name is tert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate.

Molecular Properties

Compound Nametert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate
PubChem CID142939666
Molecular FormulaC28H54N4O7
Molecular Weight558.76 g/mol
Exact Mass558.40
IUPAC Nametert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate
SMILESCC(=O)CN1CCN(C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.CC(=O)OC(C)(C)C
InChIInChI=1S/C22H42N4O5.C6H12O2/c1-18(27)17-24-11-9-23(8)10-13-25(19(28)30-21(2,3)4)15-16-26(14-12-24)20(29)31-22(5,6)7;1-5(7)8-6(2,3)4/h9-17H2,1-8H3;1-4H3
InChIKeyHVEMIWBIXJCEIT-UHFFFAOYSA-N
XLogP3.64
TPSA108.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.76
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate 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

tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide
CID 143759275
tert-butyl acetate;tert-butyl 4,7-dimethyl-1,4,7-triazonane-1-carboxylate;tert-butyl 1,4,7-triazonane-1-carboxylate;dichloromethane;1,4-dimethyl-1,4,7-triazonane;O-methylhydroxylamine;1,4,7-triazonane
CID 159973496
tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate
CID 66649624
tert-butyl 5-methyl-1,5-diazocane-1-carboxylate
CID 170409764
tert-butyl 4-ethanethioylpiperazine-1-carboxylate
CID 175151443
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(methylsulfanylmethyl)piperazine-1-carboxylate
CID 68549391
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 6-(2-oxopropyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172586842

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate?
The IUPAC name of tert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate (CID 142939666) is tert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate.
What is the SMILES notation for tert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate?
The canonical SMILES for tert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate is CC(=O)CN1CCN(C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate?
The InChIKey is HVEMIWBIXJCEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O5.C6H12O2/c1-18(27)17-24-11-9-23(8)10-13-25(19(28)30-21(2,3)4)15-16-26(14-12-24)20(29)31-22(5,6)7;1-5(7)8-6(2,3)4/h9-17H2,1-8H3;1-4H3.
What are the key properties of tert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate?
tert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate has a molecular weight of 558.76 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate is sourced from PubChem (CID 142939666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).