(3S,4R)-4-[1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]piperidin-4-yl]oxane-3-carboxylic acid

C21H31NO4 — CID 166314595

IUPAC(3S,4R)-4-[1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]piperidin-4-yl]oxane-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCC[C@@H]1C1CCN(C(=O)C[C@@H]2C[C@@H]3C=C[C@H]2CC3)CC1
InChIInChI=1S/C21H31NO4/c23-20(12-17-11-14-1-3-15(17)4-2-14)22-8-5-16(6-9-22)18-7-10-26-13-19(18)21(24)25/h1,3,14-19H,2,4-13H2,(H,24,25)/t14-,15+,17+,18-,19-/m1/s1
InChIKeyREJCDHONRCVBQT-UWAKZDDMSA-N
MW361.48 g/mol
LogP2.95
Rot. Bonds4

About (3S,4R)-4-[1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]piperidin-4-yl]oxane-3-carboxylic acid

(3S,4R)-4-[1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]piperidin-4-yl]oxane-3-carboxylic acid (PubChem CID 166314595) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is (3S,4R)-4-[1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]piperidin-4-yl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]piperidin-4-yl]oxane-3-carboxylic acid
PubChem CID166314595
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name(3S,4R)-4-[1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]piperidin-4-yl]oxane-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCC[C@@H]1C1CCN(C(=O)C[C@@H]2C[C@@H]3C=C[C@H]2CC3)CC1
InChIInChI=1S/C21H31NO4/c23-20(12-17-11-14-1-3-15(17)4-2-14)22-8-5-16(6-9-22)18-7-10-26-13-19(18)21(24)25/h1,3,14-19H,2,4-13H2,(H,24,25)/t14-,15+,17+,18-,19-/m1/s1
InChIKeyREJCDHONRCVBQT-UWAKZDDMSA-N
XLogP2.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]piperidin-4-yl]oxane-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-[1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]piperidin-4-yl]oxane-3-carboxylic acid (CID 166314595) is (3S,4R)-4-[1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]piperidin-4-yl]oxane-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]piperidin-4-yl]oxane-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]piperidin-4-yl]oxane-3-carboxylic acid is O=C(O)[C@@H]1COCC[C@@H]1C1CCN(C(=O)C[C@@H]2C[C@@H]3C=C[C@H]2CC3)CC1.
What is the InChIKey of (3S,4R)-4-[1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]piperidin-4-yl]oxane-3-carboxylic acid?
The InChIKey is REJCDHONRCVBQT-UWAKZDDMSA-N. The full InChI is InChI=1S/C21H31NO4/c23-20(12-17-11-14-1-3-15(17)4-2-14)22-8-5-16(6-9-22)18-7-10-26-13-19(18)21(24)25/h1,3,14-19H,2,4-13H2,(H,24,25)/t14-,15+,17+,18-,19-/m1/s1.
What are the key properties of (3S,4R)-4-[1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]piperidin-4-yl]oxane-3-carboxylic acid?
(3S,4R)-4-[1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]piperidin-4-yl]oxane-3-carboxylic acid has a molecular weight of 361.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]piperidin-4-yl]oxane-3-carboxylic acid is sourced from PubChem (CID 166314595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).