[(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone

C20H24N2O2S — CID 99768097

IUPAC[(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[C@](O)(c2ccccc2)[C@H](N2CCCC2)C1
InChIInChI=1S/C20H24N2O2S/c23-19(17-9-6-14-25-17)22-13-10-20(24,16-7-2-1-3-8-16)18(15-22)21-11-4-5-12-21/h1-3,6-9,14,18,24H,4-5,10-13,15H2/t18-,20+/m1/s1
InChIKeyJGYQGSNPBYQKCO-QUCCMNQESA-N
MW356.49 g/mol
LogP2.95
Rot. Bonds3

About [(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone

[(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 99768097) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID99768097
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name[(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[C@](O)(c2ccccc2)[C@H](N2CCCC2)C1
InChIInChI=1S/C20H24N2O2S/c23-19(17-9-6-14-25-17)22-13-10-20(24,16-7-2-1-3-8-16)18(15-22)21-11-4-5-12-21/h1-3,6-9,14,18,24H,4-5,10-13,15H2/t18-,20+/m1/s1
InChIKeyJGYQGSNPBYQKCO-QUCCMNQESA-N
XLogP2.95
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)-thiophen-3-ylmethanone
CID 156601702
1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)-2-methoxyethanone
CID 156601705
(3-pyrrolidin-1-ylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 62947421
1-cyclopropyl-3-[(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidine-1-carbonyl]-4-methylpyridin-2-one
CID 172661366
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666
(3-phenylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 2908197
formic acid;[(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyridin-6-yl)methanone
CID 171710004
[(3R)-3-phenylpiperidin-1-yl]-thiophen-2-ylmethanone
CID 740549
1-phenyl-2-pyrrolidin-1-ylcyclopentan-1-ol
CID 20569063
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983
[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 110409450
(4,4-diethylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 64592496

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone (CID 99768097) is [(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CC[C@](O)(c2ccccc2)[C@H](N2CCCC2)C1.
What is the InChIKey of [(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is JGYQGSNPBYQKCO-QUCCMNQESA-N. The full InChI is InChI=1S/C20H24N2O2S/c23-19(17-9-6-14-25-17)22-13-10-20(24,16-7-2-1-3-8-16)18(15-22)21-11-4-5-12-21/h1-3,6-9,14,18,24H,4-5,10-13,15H2/t18-,20+/m1/s1.
What are the key properties of [(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone?
[(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 356.49 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 99768097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).