benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate

C16H26N4O2 — CID 11154253

IUPACbenzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCNCCNCCNCC1
InChIInChI=1S/C16H26N4O2/c21-16(22-14-15-4-2-1-3-5-15)20-12-10-18-8-6-17-7-9-19-11-13-20/h1-5,17-19H,6-14H2
InChIKeyPQYSJDPXBKWTBQ-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.41
Rot. Bonds2

About benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate

benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate (PubChem CID 11154253) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
PubChem CID11154253
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Namebenzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCNCCNCCNCC1
InChIInChI=1S/C16H26N4O2/c21-16(22-14-15-4-2-1-3-5-15)20-12-10-18-8-6-17-7-9-19-11-13-20/h1-5,17-19H,6-14H2
InChIKeyPQYSJDPXBKWTBQ-UHFFFAOYSA-N
XLogP0.41
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(4-hydroxyphenyl)methyl piperazine-1-carboxylate
CID 141088102
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(piperidin-4-ylamino)piperidine-1-carboxylate
CID 170993979
(4-tert-butylphenyl)methyl piperazine-1-carboxylate
CID 69141163
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
(3-methoxyphenyl)methyl piperazine-1-carboxylate
CID 69142530
dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
CID 174203438
benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol
CID 160875015

Frequently Asked Questions

What is the IUPAC name of benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate?
The IUPAC name of benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate (CID 11154253) is benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate.
What is the SMILES notation for benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate?
The canonical SMILES for benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate is O=C(OCc1ccccc1)N1CCNCCNCCNCC1.
What is the InChIKey of benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate?
The InChIKey is PQYSJDPXBKWTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c21-16(22-14-15-4-2-1-3-5-15)20-12-10-18-8-6-17-7-9-19-11-13-20/h1-5,17-19H,6-14H2.
What are the key properties of benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate?
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate is sourced from PubChem (CID 11154253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).