benzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate

C23H35NO3 — CID 167189234

IUPACbenzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate
SMILESCC(=O)NC1(C)CCCCCCC(C)(C(=O)OCc2ccccc2)CCC1
InChIInChI=1S/C23H35NO3/c1-19(25)24-23(3)16-10-5-4-9-14-22(2,15-11-17-23)21(26)27-18-20-12-7-6-8-13-20/h6-8,12-13H,4-5,9-11,14-18H2,1-3H3,(H,24,25)
InChIKeyOTGQQVAWABWRLG-UHFFFAOYSA-N
MW373.54 g/mol
LogP5.16
Rot. Bonds4

About benzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate

benzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate (PubChem CID 167189234) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is benzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate
PubChem CID167189234
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Namebenzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate
SMILESCC(=O)NC1(C)CCCCCCC(C)(C(=O)OCc2ccccc2)CCC1
InChIInChI=1S/C23H35NO3/c1-19(25)24-23(3)16-10-5-4-9-14-22(2,15-11-17-23)21(26)27-18-20-12-7-6-8-13-20/h6-8,12-13H,4-5,9-11,14-18H2,1-3H3,(H,24,25)
InChIKeyOTGQQVAWABWRLG-UHFFFAOYSA-N
XLogP5.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate?
The IUPAC name of benzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate (CID 167189234) is benzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate.
What is the SMILES notation for benzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate?
The canonical SMILES for benzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate is CC(=O)NC1(C)CCCCCCC(C)(C(=O)OCc2ccccc2)CCC1.
What is the InChIKey of benzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate?
The InChIKey is OTGQQVAWABWRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO3/c1-19(25)24-23(3)16-10-5-4-9-14-22(2,15-11-17-23)21(26)27-18-20-12-7-6-8-13-20/h6-8,12-13H,4-5,9-11,14-18H2,1-3H3,(H,24,25).
What are the key properties of benzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate?
benzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate has a molecular weight of 373.54 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate is sourced from PubChem (CID 167189234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).