[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

C20H26N2O3 — CID 133126113

IUPAC[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cc1
InChIInChI=1S/C20H26N2O3/c1-20(2,25)10-9-15-5-7-16(8-6-15)19(24)22-13-17(18(23)14-22)21-11-3-4-12-21/h5-8,17-18,23,25H,3-4,11-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyNLFGLHFRYVJOMY-QZTJIDSGSA-N
MW342.44 g/mol
LogP1.09
Rot. Bonds2

About [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (PubChem CID 133126113) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
PubChem CID133126113
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cc1
InChIInChI=1S/C20H26N2O3/c1-20(2,25)10-9-15-5-7-16(8-6-15)19(24)22-13-17(18(23)14-22)21-11-3-4-12-21/h5-8,17-18,23,25H,3-4,11-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyNLFGLHFRYVJOMY-QZTJIDSGSA-N
XLogP1.09
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 56908896
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CID 1070449
[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 45203079
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 56909674
(3-chloro-4-hydroxyphenyl)-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone
CID 91837144
(3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 106673086
[(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone
CID 26278432
1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone
CID 45241536
N-cyclopropyl-3-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-4-yl]propanamide
CID 24790188
(4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 6982704
1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one
CID 11107572
[(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (CID 133126113) is [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is CC(C)(O)C#Cc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cc1.
What is the InChIKey of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The InChIKey is NLFGLHFRYVJOMY-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-20(2,25)10-9-15-5-7-16(8-6-15)19(24)22-13-17(18(23)14-22)21-11-3-4-12-21/h5-8,17-18,23,25H,3-4,11-14H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone has a molecular weight of 342.44 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 133126113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).