[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

C20H30N2O3 — CID 56908896

IUPAC[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESCC(C)(O)CCc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCCC3)C2)cc1
InChIInChI=1S/C20H30N2O3/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,3-4,9-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyWTWJIIUWYQXBSQ-ROUUACIJSA-N
MW346.47 g/mol
LogP1.67
Rot. Bonds5

About [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (PubChem CID 56908896) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
PubChem CID56908896
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESCC(C)(O)CCc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCCC3)C2)cc1
InChIInChI=1S/C20H30N2O3/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,3-4,9-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyWTWJIIUWYQXBSQ-ROUUACIJSA-N
XLogP1.67
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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[4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
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(3-chloro-4-hydroxyphenyl)-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone
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[4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70729164
(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
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[4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 56912025
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1-[4-[1-(4-chlorobenzoyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (CID 56908896) is [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is CC(C)(O)CCc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCCC3)C2)cc1.
What is the InChIKey of [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The InChIKey is WTWJIIUWYQXBSQ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H30N2O3/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,3-4,9-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone has a molecular weight of 346.47 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 56908896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).