benzyl 2-oxoazocane-1-carboxylate

C15H19NO3 — CID 101169611

IUPACbenzyl 2-oxoazocane-1-carboxylate
SMILESO=C1CCCCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO3/c17-14-10-6-1-2-7-11-16(14)15(18)19-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyQTNLSYGJPVUDNS-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.12
Rot. Bonds2

About benzyl 2-oxoazocane-1-carboxylate

benzyl 2-oxoazocane-1-carboxylate (PubChem CID 101169611) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is benzyl 2-oxoazocane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-oxoazocane-1-carboxylate
PubChem CID101169611
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namebenzyl 2-oxoazocane-1-carboxylate
SMILESO=C1CCCCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO3/c17-14-10-6-1-2-7-11-16(14)15(18)19-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyQTNLSYGJPVUDNS-UHFFFAOYSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxoazocane-1-carboxylate?
The IUPAC name of benzyl 2-oxoazocane-1-carboxylate (CID 101169611) is benzyl 2-oxoazocane-1-carboxylate.
What is the SMILES notation for benzyl 2-oxoazocane-1-carboxylate?
The canonical SMILES for benzyl 2-oxoazocane-1-carboxylate is O=C1CCCCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-oxoazocane-1-carboxylate?
The InChIKey is QTNLSYGJPVUDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c17-14-10-6-1-2-7-11-16(14)15(18)19-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2.
What are the key properties of benzyl 2-oxoazocane-1-carboxylate?
benzyl 2-oxoazocane-1-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxoazocane-1-carboxylate is sourced from PubChem (CID 101169611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).