(2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C18H25NO4 — CID 154871667

IUPAC(2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)NC1C[C@H]2CC[C@@H](C1)C2O
InChIInChI=1S/C18H25NO4/c20-16-11-5-6-12(16)8-13(7-11)19-17(21)14-9-1-3-10(4-2-9)15(14)18(22)23/h1,3,9-16,20H,2,4-8H2,(H,19,21)(H,22,23)/t9?,10?,11-,12+,13?,14-,15+,16?/m0/s1
InChIKeyIKJXWHCFUAZJMA-WSUZYWKHSA-N
MW319.40 g/mol
LogP1.57
Rot. Bonds3

About (2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 154871667) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID154871667
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)NC1C[C@H]2CC[C@@H](C1)C2O
InChIInChI=1S/C18H25NO4/c20-16-11-5-6-12(16)8-13(7-11)19-17(21)14-9-1-3-10(4-2-9)15(14)18(22)23/h1,3,9-16,20H,2,4-8H2,(H,19,21)(H,22,23)/t9?,10?,11-,12+,13?,14-,15+,16?/m0/s1
InChIKeyIKJXWHCFUAZJMA-WSUZYWKHSA-N
XLogP1.57
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3S,4R)-3-(cyclododecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152614
(1R,2S,3S,4S)-3-(cycloheptylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 903793
(1S,2S,3S,4R)-3-(cycloheptylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51024878
(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
CID 89358150
3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43609906
(1R,2S,3R,4R)-3-[[4-[[4-[[(1S,2R,3S,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98155200
(1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124747079
(1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98042845
(1R,2S,3R,4R)-3-(phenylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98524708
(1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11919471
3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61039761
(1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40635398

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 154871667) is (2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)NC1C[C@H]2CC[C@@H](C1)C2O.
What is the InChIKey of (2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is IKJXWHCFUAZJMA-WSUZYWKHSA-N. The full InChI is InChI=1S/C18H25NO4/c20-16-11-5-6-12(16)8-13(7-11)19-17(21)14-9-1-3-10(4-2-9)15(14)18(22)23/h1,3,9-16,20H,2,4-8H2,(H,19,21)(H,22,23)/t9?,10?,11-,12+,13?,14-,15+,16?/m0/s1.
What are the key properties of (2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 154871667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).