methyl (1E,9S)-9-benzamidocyclononene-1-carboxylate

C18H23NO3 — CID 10566210

IUPACmethyl (1E,9S)-9-benzamidocyclononene-1-carboxylate
SMILESCOC(=O)/C1=C/CCCCCC[C@@H]1NC(=O)c1ccccc1
InChIInChI=1S/C18H23NO3/c1-22-18(21)15-12-8-3-2-4-9-13-16(15)19-17(20)14-10-6-5-7-11-14/h5-7,10-12,16H,2-4,8-9,13H2,1H3,(H,19,20)/b15-12+/t16-/m0/s1
InChIKeyAJUXYVLPLLUIJG-STTHAQSSSA-N
MW301.39 g/mol
LogP3.24
Rot. Bonds3

About methyl (1E,9S)-9-benzamidocyclononene-1-carboxylate

methyl (1E,9S)-9-benzamidocyclononene-1-carboxylate (PubChem CID 10566210) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl (1E,9S)-9-benzamidocyclononene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1E,9S)-9-benzamidocyclononene-1-carboxylate
PubChem CID10566210
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namemethyl (1E,9S)-9-benzamidocyclononene-1-carboxylate
SMILESCOC(=O)/C1=C/CCCCCC[C@@H]1NC(=O)c1ccccc1
InChIInChI=1S/C18H23NO3/c1-22-18(21)15-12-8-3-2-4-9-13-16(15)19-17(20)14-10-6-5-7-11-14/h5-7,10-12,16H,2-4,8-9,13H2,1H3,(H,19,20)/b15-12+/t16-/m0/s1
InChIKeyAJUXYVLPLLUIJG-STTHAQSSSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate
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N-[(1R)-2-methylcyclohexyl]benzamide
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methyl (5S)-5-phenylcyclopentene-1-carboxylate
CID 11401436
CID 162397475
CID 162397475
N-[(2Z)-cyclooct-2-en-1-yl]benzamide
CID 101020756
N-(2-benzamidocyclobutyl)benzamide
CID 58037122
dimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate
CID 10504659
N-(oxan-2-yl)benzamide
CID 3717262
N-cyclohexyl-5-methylcyclodeca-1,3,5,7,9-pentaene-1-carboxamide
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N-[(1S,2R)-2-aminocyclohexyl]benzamide
CID 15151854
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CID 15151853

Frequently Asked Questions

What is the IUPAC name of methyl (1E,9S)-9-benzamidocyclononene-1-carboxylate?
The IUPAC name of methyl (1E,9S)-9-benzamidocyclononene-1-carboxylate (CID 10566210) is methyl (1E,9S)-9-benzamidocyclononene-1-carboxylate.
What is the SMILES notation for methyl (1E,9S)-9-benzamidocyclononene-1-carboxylate?
The canonical SMILES for methyl (1E,9S)-9-benzamidocyclononene-1-carboxylate is COC(=O)/C1=C/CCCCCC[C@@H]1NC(=O)c1ccccc1.
What is the InChIKey of methyl (1E,9S)-9-benzamidocyclononene-1-carboxylate?
The InChIKey is AJUXYVLPLLUIJG-STTHAQSSSA-N. The full InChI is InChI=1S/C18H23NO3/c1-22-18(21)15-12-8-3-2-4-9-13-16(15)19-17(20)14-10-6-5-7-11-14/h5-7,10-12,16H,2-4,8-9,13H2,1H3,(H,19,20)/b15-12+/t16-/m0/s1.
What are the key properties of methyl (1E,9S)-9-benzamidocyclononene-1-carboxylate?
methyl (1E,9S)-9-benzamidocyclononene-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E,9S)-9-benzamidocyclononene-1-carboxylate is sourced from PubChem (CID 10566210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).