benzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate

C17H25N3O3 — CID 70056885

IUPACbenzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate
SMILESNC1CCCCN(C(=O)OCc2ccccc2)CCCNC1=O
InChIInChI=1S/C17H25N3O3/c18-15-9-4-5-11-20(12-6-10-19-16(15)21)17(22)23-13-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13,18H2,(H,19,21)
InChIKeyIRRVJRIWNQHUHG-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.64
Rot. Bonds2

About benzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate

benzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate (PubChem CID 70056885) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is benzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate
PubChem CID70056885
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Namebenzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate
SMILESNC1CCCCN(C(=O)OCc2ccccc2)CCCNC1=O
InChIInChI=1S/C17H25N3O3/c18-15-9-4-5-11-20(12-6-10-19-16(15)21)17(22)23-13-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13,18H2,(H,19,21)
InChIKeyIRRVJRIWNQHUHG-UHFFFAOYSA-N
XLogP1.64
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate?
The IUPAC name of benzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate (CID 70056885) is benzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate.
What is the SMILES notation for benzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate?
The canonical SMILES for benzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate is NC1CCCCN(C(=O)OCc2ccccc2)CCCNC1=O.
What is the InChIKey of benzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate?
The InChIKey is IRRVJRIWNQHUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c18-15-9-4-5-11-20(12-6-10-19-16(15)21)17(22)23-13-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13,18H2,(H,19,21).
What are the key properties of benzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate?
benzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate is sourced from PubChem (CID 70056885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).