trans-(1S,2S)-2-(cyclooctylcarbamoyl)cyclohexane-1-carboxylate

C16H26NO3- — CID 2179462

IUPACtrans-(1S,2S)-2-(cyclooctylcarbamoyl)cyclohexane-1-carboxylate
SMILESO=C([O-])[C@H]1CCCC[C@@H]1C(=O)NC1CCCCCCC1
InChIInChI=1S/C16H27NO3/c18-15(13-10-6-7-11-14(13)16(19)20)17-12-8-4-2-1-3-5-9-12/h12-14H,1-11H2,(H,17,18)(H,19,20)/p-1/t13-,14-/m0/s1
InChIKeyWWGAHHKLEGAQCW-KBPBESRZSA-M
MW280.39 g/mol
LogP1.77
Rot. Bonds3

About trans-(1S,2S)-2-(cyclooctylcarbamoyl)cyclohexane-1-carboxylate

trans-(1S,2S)-2-(cyclooctylcarbamoyl)cyclohexane-1-carboxylate (PubChem CID 2179462) has the molecular formula C16H26NO3- and a molecular weight of 280.39 g/mol. Its IUPAC name is trans-(1S,2S)-2-(cyclooctylcarbamoyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(cyclooctylcarbamoyl)cyclohexane-1-carboxylate
PubChem CID2179462
Molecular FormulaC16H26NO3-
Molecular Weight280.39 g/mol
Exact Mass280.19
IUPAC Nametrans-(1S,2S)-2-(cyclooctylcarbamoyl)cyclohexane-1-carboxylate
SMILESO=C([O-])[C@H]1CCCC[C@@H]1C(=O)NC1CCCCCCC1
InChIInChI=1S/C16H27NO3/c18-15(13-10-6-7-11-14(13)16(19)20)17-12-8-4-2-1-3-5-9-12/h12-14H,1-11H2,(H,17,18)(H,19,20)/p-1/t13-,14-/m0/s1
InChIKeyWWGAHHKLEGAQCW-KBPBESRZSA-M
XLogP1.77
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopentylcarbamoyl)cyclohexane-1-carboxylate
CID 4745906
1-N,2-N-dicyclohexylcyclopropane-1,2-dicarboxamide
CID 109132364
2-N-cycloheptyl-1-N-cyclopentylcyclopropane-1,2-dicarboxamide
CID 109132055
(1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7309859
2-amino-N-cyclooctylcyclohexane-1-carboxamide
CID 62775417
2-amino-N-cyclohexylcyclopentane-1-carboxamide
CID 64817156
2-amino-N-cyclopentylcyclohexane-1-carboxamide
CID 62777872
aluminum;cyclohexane-1,2-dicarboxylate;hydroxide
CID 90236478
2-(cyclooctylcarbamoyl)cyclopropane-1-carboxylic acid
CID 4638930
cis-(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexane-1-carboxylate
CID 6927821
N-cycloheptylcycloheptanecarboxamide
CID 129091005
N-cyclodecylcyclododecanecarboxamide
CID 135182352

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(cyclooctylcarbamoyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-(1S,2S)-2-(cyclooctylcarbamoyl)cyclohexane-1-carboxylate (CID 2179462) is trans-(1S,2S)-2-(cyclooctylcarbamoyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S)-2-(cyclooctylcarbamoyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1S,2S)-2-(cyclooctylcarbamoyl)cyclohexane-1-carboxylate is O=C([O-])[C@H]1CCCC[C@@H]1C(=O)NC1CCCCCCC1.
What is the InChIKey of trans-(1S,2S)-2-(cyclooctylcarbamoyl)cyclohexane-1-carboxylate?
The InChIKey is WWGAHHKLEGAQCW-KBPBESRZSA-M. The full InChI is InChI=1S/C16H27NO3/c18-15(13-10-6-7-11-14(13)16(19)20)17-12-8-4-2-1-3-5-9-12/h12-14H,1-11H2,(H,17,18)(H,19,20)/p-1/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(cyclooctylcarbamoyl)cyclohexane-1-carboxylate?
trans-(1S,2S)-2-(cyclooctylcarbamoyl)cyclohexane-1-carboxylate has a molecular weight of 280.39 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(cyclooctylcarbamoyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 2179462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).