2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone

C28H37NO5 — CID 69415814

IUPAC2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CN(C(=O)CO)CC2(C)[C@@H](C)O)cc1OCC1(c2ccccc2)CCCC1
InChIInChI=1S/C28H37NO5/c1-20(31)27(2)18-29(26(32)17-30)16-23(27)21-11-12-24(33-3)25(15-21)34-19-28(13-7-8-14-28)22-9-5-4-6-10-22/h4-6,9-12,15,20,23,30-31H,7-8,13-14,16-19H2,1-3H3/t20-,23?,27?/m1/s1
InChIKeyWYPWTOXGIBXOQF-ZDCWCPCNSA-N
MW467.61 g/mol
LogP3.89
Rot. Bonds8

About 2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone

2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone (PubChem CID 69415814) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone
PubChem CID69415814
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Name2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CN(C(=O)CO)CC2(C)[C@@H](C)O)cc1OCC1(c2ccccc2)CCCC1
InChIInChI=1S/C28H37NO5/c1-20(31)27(2)18-29(26(32)17-30)16-23(27)21-11-12-24(33-3)25(15-21)34-19-28(13-7-8-14-28)22-9-5-4-6-10-22/h4-6,9-12,15,20,23,30-31H,7-8,13-14,16-19H2,1-3H3/t20-,23?,27?/m1/s1
InChIKeyWYPWTOXGIBXOQF-ZDCWCPCNSA-N
XLogP3.89
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
CID 174453115
1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
CID 22246544
1-[4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
CID 22246649
1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
CID 59902284
2-hydroxy-1-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-(2-methoxy-2-methylpropyl)sulfanyloxyphenyl]-3-methylpyrrolidin-1-yl]ethanone
CID 163473251
methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylpropoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 10094057
methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 10297096
1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
CID 69415203
2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone
CID 22246547
methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
CID 22246431
methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 10021619
2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone
CID 10180714

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone (CID 69415814) is 2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone is COc1ccc(C2CN(C(=O)CO)CC2(C)[C@@H](C)O)cc1OCC1(c2ccccc2)CCCC1.
What is the InChIKey of 2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone?
The InChIKey is WYPWTOXGIBXOQF-ZDCWCPCNSA-N. The full InChI is InChI=1S/C28H37NO5/c1-20(31)27(2)18-29(26(32)17-30)16-23(27)21-11-12-24(33-3)25(15-21)34-19-28(13-7-8-14-28)22-9-5-4-6-10-22/h4-6,9-12,15,20,23,30-31H,7-8,13-14,16-19H2,1-3H3/t20-,23?,27?/m1/s1.
What are the key properties of 2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone?
2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone has a molecular weight of 467.61 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 69415814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).