1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate

C18H36N4O4 — CID 162500907

IUPAC1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate
SMILESCOC(=O)CCC(C(=O)OC(C)(C)C)N1CCNCCNCCNCC1
InChIInChI=1S/C18H36N4O4/c1-18(2,3)26-17(24)15(5-6-16(23)25-4)22-13-11-20-9-7-19-8-10-21-12-14-22/h15,19-21H,5-14H2,1-4H3
InChIKeyFAIPBYQMCLVDIC-UHFFFAOYSA-N
MW372.51 g/mol
LogP-0.27
Rot. Bonds5

About 1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate

1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate (PubChem CID 162500907) has the molecular formula C18H36N4O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate
PubChem CID162500907
Molecular FormulaC18H36N4O4
Molecular Weight372.51 g/mol
Exact Mass372.27
IUPAC Name1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate
SMILESCOC(=O)CCC(C(=O)OC(C)(C)C)N1CCNCCNCCNCC1
InChIInChI=1S/C18H36N4O4/c1-18(2,3)26-17(24)15(5-6-16(23)25-4)22-13-11-20-9-7-19-8-10-21-12-14-22/h15,19-21H,5-14H2,1-4H3
InChIKeyFAIPBYQMCLVDIC-UHFFFAOYSA-N
XLogP-0.27
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate 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

dimethyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanedioate
CID 71196259
2,2-dimethylpropane;ethenol;methyl 5-methylidene-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]heptanoate
CID 172575698
(4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58766314
dimethyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-(1,5-dimethoxy-1,5-dioxopentan-2-yl)-6-methyl-1,4-diazepan-1-yl]pentanedioate
CID 25243185
tert-butyl N-(3-amino-3-oxo-2-piperazin-1-ylpropyl)carbamate
CID 102730712
5-O-benzyl 1-O-tert-butyl 2-[4-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]pentanedioate
CID 159262407
4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 121300665
methyl 2-(1,4-diazepan-1-yl)pentanoate
CID 60993244
tert-butyl 2-amino-5-piperazin-1-ylpentanoate
CID 57355020
tert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate
CID 126559646
dimethyl (2S)-2-[7-[(4-ethoxyphenyl)methyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanedioate
CID 155600332
tert-butyl 6-amino-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoate
CID 126600140

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate (CID 162500907) is 1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate is COC(=O)CCC(C(=O)OC(C)(C)C)N1CCNCCNCCNCC1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate?
The InChIKey is FAIPBYQMCLVDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O4/c1-18(2,3)26-17(24)15(5-6-16(23)25-4)22-13-11-20-9-7-19-8-10-21-12-14-22/h15,19-21H,5-14H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate?
1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate has a molecular weight of 372.51 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate is sourced from PubChem (CID 162500907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).