[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone

C27H34FN2O3+ — CID 58549303

IUPAC[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
SMILESCOc1cccc2c1OCC[C@]21C[NH2+]C[C@H]1C(=O)N1CCC(c2ccccc2)CC1CCF
InChIInChI=1S/C27H33FN2O3/c1-32-24-9-5-8-22-25(24)33-15-12-27(22)18-29-17-23(27)26(31)30-14-11-20(16-21(30)10-13-28)19-6-3-2-4-7-19/h2-9,20-21,23,29H,10-18H2,1H3/p+1/t20?,21?,23-,27-/m0/s1
InChIKeyLTRJATGBRNFOSZ-BZGCKADNSA-O
MW453.58 g/mol
LogP3.04
Rot. Bonds5

About [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone

[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone (PubChem CID 58549303) has the molecular formula C27H34FN2O3+ and a molecular weight of 453.58 g/mol. Its IUPAC name is [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone.

Molecular Properties

Compound Name[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
PubChem CID58549303
Molecular FormulaC27H34FN2O3+
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
SMILESCOc1cccc2c1OCC[C@]21C[NH2+]C[C@H]1C(=O)N1CCC(c2ccccc2)CC1CCF
InChIInChI=1S/C27H33FN2O3/c1-32-24-9-5-8-22-25(24)33-15-12-27(22)18-29-17-23(27)26(31)30-14-11-20(16-21(30)10-13-28)19-6-3-2-4-7-19/h2-9,20-21,23,29H,10-18H2,1H3/p+1/t20?,21?,23-,27-/m0/s1
InChIKeyLTRJATGBRNFOSZ-BZGCKADNSA-O
XLogP3.04
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone with MolForge

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Related Compounds

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CID 44449395
cis-(1S,2R)-2-(aminomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(2-fluoroprop-2-enyl)cyclopropane-1-carboxamide
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3,4-Diethoxy-N-(1,2,2,6,6-pentamethyl-4-piperidinyl)benzeneacetamide
CID 1516841
Piperidine-3-carboxylic acid [9-(4-methoxy-butyl)-9H-xanthen-9-ylmethyl]-amide
CID 11963439
Chroman-3-carboxylic acid-trans-N-{4-[2-(4-benzo[1,3]dioxol-4-yl-piperidin-1-yl)-ethyl]-cyclohexyl}-amide
CID 60197568
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CID 60016664
[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46893336
N-Cyclohexyl-4-[2-methoxy-5-(5-oxo-pyrrolidin-3-yl)-phenoxy]-N-methyl-butyramide
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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The IUPAC name of [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone (CID 58549303) is [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone.
What is the SMILES notation for [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The canonical SMILES for [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone is COc1cccc2c1OCC[C@]21C[NH2+]C[C@H]1C(=O)N1CCC(c2ccccc2)CC1CCF.
What is the InChIKey of [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The InChIKey is LTRJATGBRNFOSZ-BZGCKADNSA-O. The full InChI is InChI=1S/C27H33FN2O3/c1-32-24-9-5-8-22-25(24)33-15-12-27(22)18-29-17-23(27)26(31)30-14-11-20(16-21(30)10-13-28)19-6-3-2-4-7-19/h2-9,20-21,23,29H,10-18H2,1H3/p+1/t20?,21?,23-,27-/m0/s1.
What are the key properties of [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone has a molecular weight of 453.58 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone is sourced from PubChem (CID 58549303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).