(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid

C18H23NO3 — CID 11922543

IUPAC(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)NCCc1ccccc1
InChIInChI=1S/C18H23NO3/c20-17(19-11-10-12-4-2-1-3-5-12)15-13-6-8-14(9-7-13)16(15)18(21)22/h1-5,13-16H,6-11H2,(H,19,20)(H,21,22)/t13?,14?,15-,16-/m0/s1
InChIKeyXOZAHVYJTCZYCE-CKUJCDMFSA-N
MW301.39 g/mol
LogP2.48
Rot. Bonds5

About (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 11922543) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID11922543
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)NCCc1ccccc1
InChIInChI=1S/C18H23NO3/c20-17(19-11-10-12-4-2-1-3-5-12)15-13-6-8-14(9-7-13)16(15)18(21)22/h1-5,13-16H,6-11H2,(H,19,20)(H,21,22)/t13?,14?,15-,16-/m0/s1
InChIKeyXOZAHVYJTCZYCE-CKUJCDMFSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate
CID 11922542
(1R,2S,3S,4S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922253
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99642307
(1S,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52944503
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124605098
(2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 124771454
(1S,2S,3R,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100735345
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
cis-(1R,2S)-2-hydroxy-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 13313986
(3R,4R)-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961382
6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2900767
(1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 841445

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid (CID 11922543) is (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)NCCc1ccccc1.
What is the InChIKey of (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is XOZAHVYJTCZYCE-CKUJCDMFSA-N. The full InChI is InChI=1S/C18H23NO3/c20-17(19-11-10-12-4-2-1-3-5-12)15-13-6-8-14(9-7-13)16(15)18(21)22/h1-5,13-16H,6-11H2,(H,19,20)(H,21,22)/t13?,14?,15-,16-/m0/s1.
What are the key properties of (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 11922543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).