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

C20H30N2O4 — CID 56909674

IUPAC[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone
SMILESCC(C)(O)CCc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1
InChIInChI=1S/C20H30N2O4/c1-20(2,25)8-7-15-3-5-16(6-4-15)19(24)22-13-17(18(23)14-22)21-9-11-26-12-10-21/h3-6,17-18,23,25H,7-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyKLOKZQULRFCMTH-ROUUACIJSA-N
MW362.47 g/mol
LogP0.91
Rot. Bonds5

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

[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone (PubChem CID 56909674) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone
PubChem CID56909674
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone
SMILESCC(C)(O)CCc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1
InChIInChI=1S/C20H30N2O4/c1-20(2,25)8-7-15-3-5-16(6-4-15)19(24)22-13-17(18(23)14-22)21-9-11-26-12-10-21/h3-6,17-18,23,25H,7-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyKLOKZQULRFCMTH-ROUUACIJSA-N
XLogP0.91
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone with MolForge

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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
(3S,4S)-N-[2-(4-ethylphenyl)ethyl]-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide
CID 122557048
2-methyl-4-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]butan-2-ol
CID 70766914
[4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 70781727
[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 110108296
[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 70752813
(3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide
CID 74233887
3-(3-hydroxy-3-methylbutyl)-N-[(3S,4S)-4-morpholin-4-yloxolan-3-yl]benzamide
CID 133130454
[4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70729164
[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 133126113
(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70787025
[4-(2,2-dimethylpropyl)phenyl]-morpholin-4-ylmethanone
CID 58674996

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone (CID 56909674) is [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone is CC(C)(O)CCc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1.
What is the InChIKey of [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone?
The InChIKey is KLOKZQULRFCMTH-ROUUACIJSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-20(2,25)8-7-15-3-5-16(6-4-15)19(24)22-13-17(18(23)14-22)21-9-11-26-12-10-21/h3-6,17-18,23,25H,7-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone?
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone has a molecular weight of 362.47 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 56909674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).