tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate

C15H29N3O3 — CID 118026423

IUPACtert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate
SMILESCC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29N3O3/c1-13(19)11-17-7-5-16-6-8-18(10-9-17)12-14(20)21-15(2,3)4/h16H,5-12H2,1-4H3
InChIKeyLYQBMPJOCNJAKQ-UHFFFAOYSA-N
MW299.41 g/mol
LogP0.12
Rot. Bonds4

About tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate

tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate (PubChem CID 118026423) has the molecular formula C15H29N3O3 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate
PubChem CID118026423
Molecular FormulaC15H29N3O3
Molecular Weight299.41 g/mol
Exact Mass299.22
IUPAC Nametert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate
SMILESCC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29N3O3/c1-13(19)11-17-7-5-16-6-8-18(10-9-17)12-14(20)21-15(2,3)4/h16H,5-12H2,1-4H3
InChIKeyLYQBMPJOCNJAKQ-UHFFFAOYSA-N
XLogP0.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 70971706
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;1,5-diazacyclododecane;1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
CID 167628059
1-((415N)1,4-diazinan-1-yl)propan-2-one
CID 58823346
3-methylpentan-3-yl 2-piperazin-1-ylacetate
CID 169025399
tert-butyl 2-[7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 162131935
dimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate
CID 71196259
tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-1-en-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 59865517
tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane
CID 156838383
tert-butyl 2-[4-(2-aminoethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 24944493
tert-butyl 2-(4-carbamoylpiperazin-1-yl)acetate
CID 11195897
tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate
CID 113366617
tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate
CID 104976913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate (CID 118026423) is tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate is CC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate?
The InChIKey is LYQBMPJOCNJAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-13(19)11-17-7-5-16-6-8-18(10-9-17)12-14(20)21-15(2,3)4/h16H,5-12H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate?
tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate has a molecular weight of 299.41 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate is sourced from PubChem (CID 118026423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).