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

C18H22NO3- — CID 11922542

IUPAC(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate
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)/p-1/t13?,14?,15-,16-/m0/s1
InChIKeyXOZAHVYJTCZYCE-CKUJCDMFSA-M
MW300.38 g/mol
LogP1.15
Rot. Bonds5

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

(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 11922542) has the molecular formula C18H22NO3- and a molecular weight of 300.38 g/mol. Its IUPAC name is (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate
PubChem CID11922542
Molecular FormulaC18H22NO3-
Molecular Weight300.38 g/mol
Exact Mass300.16
IUPAC Name(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate
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)/p-1/t13?,14?,15-,16-/m0/s1
InChIKeyXOZAHVYJTCZYCE-CKUJCDMFSA-M
XLogP1.15
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 11922543
(1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 11859332
cis-(1R,2S)-2-hydroxy-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 13313986
(1R,2S,3S,4S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922253
(3R,4R)-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961382
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
(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
(1S,2S,3R,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100735345
6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2900767
1-N-(2-phenylethyl)-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130457

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate (CID 11922542) is (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate 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-carboxylate?
The InChIKey is XOZAHVYJTCZYCE-CKUJCDMFSA-M. 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)/p-1/t13?,14?,15-,16-/m0/s1.
What are the key properties of (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate?
(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 11922542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).