[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone

C20H28N2O4 — CID 97245326

IUPAC[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
SMILESO=C(c1cccc(OC[C@@H]2CCCO2)c1)N1C[C@@H](O)[C@H](N2CCCC2)C1
InChIInChI=1S/C20H28N2O4/c23-19-13-22(12-18(19)21-8-1-2-9-21)20(24)15-5-3-6-16(11-15)26-14-17-7-4-10-25-17/h3,5-6,11,17-19,23H,1-2,4,7-10,12-14H2/t17-,18+,19+/m0/s1
InChIKeyQUBVERPWIRWTID-IPMKNSEASA-N
MW360.45 g/mol
LogP1.53
Rot. Bonds5

About [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone

[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone (PubChem CID 97245326) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
PubChem CID97245326
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
SMILESO=C(c1cccc(OC[C@@H]2CCCO2)c1)N1C[C@@H](O)[C@H](N2CCCC2)C1
InChIInChI=1S/C20H28N2O4/c23-19-13-22(12-18(19)21-8-1-2-9-21)20(24)15-5-3-6-16(11-15)26-14-17-7-4-10-25-17/h3,5-6,11,17-19,23H,1-2,4,7-10,12-14H2/t17-,18+,19+/m0/s1
InChIKeyQUBVERPWIRWTID-IPMKNSEASA-N
XLogP1.53
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-diazepan-1-yl-[3-(oxolan-2-ylmethoxy)phenyl]methanone;hydrochloride
CID 119414799
(4-benzhydrylpiperazin-1-yl)-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]methanone
CID 33395478
(2R)-1-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]piperidine-2-carboxylic acid
CID 125118825
[2-(4-fluorophenyl)morpholin-4-yl]-[3-(oxolan-2-ylmethoxy)phenyl]methanone
CID 46420143
1-[3-(oxolan-2-ylmethoxy)phenyl]ethanone
CID 24697722
[(3R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124884052
(2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365942
[4-(3-aminopropoxy)piperidin-1-yl]-[3-(oxolan-2-ylmethoxy)phenyl]methanone
CID 119662009
N-[3-(azepane-1-carbonyl)phenyl]-2-[3-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54828466
[3-(difluoromethoxy)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 91759745
[(2S)-2-methylpiperazin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124571660
[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 51931513

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone (CID 97245326) is [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone is O=C(c1cccc(OC[C@@H]2CCCO2)c1)N1C[C@@H](O)[C@H](N2CCCC2)C1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone?
The InChIKey is QUBVERPWIRWTID-IPMKNSEASA-N. The full InChI is InChI=1S/C20H28N2O4/c23-19-13-22(12-18(19)21-8-1-2-9-21)20(24)15-5-3-6-16(11-15)26-14-17-7-4-10-25-17/h3,5-6,11,17-19,23H,1-2,4,7-10,12-14H2/t17-,18+,19+/m0/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone?
[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone has a molecular weight of 360.45 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone is sourced from PubChem (CID 97245326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).