[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone

C20H30N2O3 — CID 72923369

IUPAC[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
SMILESCC(C)O[C@H]1CN(C(=O)c2ccc(CN3CCCCC3)cc2)C[C@@H]1O
InChIInChI=1S/C20H30N2O3/c1-15(2)25-19-14-22(13-18(19)23)20(24)17-8-6-16(7-9-17)12-21-10-4-3-5-11-21/h6-9,15,18-19,23H,3-5,10-14H2,1-2H3/t18-,19-/m0/s1
InChIKeyRBBOUCLULVKUBS-OALUTQOASA-N
MW346.47 g/mol
LogP2.28
Rot. Bonds5

About [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone

[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone (PubChem CID 72923369) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
PubChem CID72923369
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
SMILESCC(C)O[C@H]1CN(C(=O)c2ccc(CN3CCCCC3)cc2)C[C@@H]1O
InChIInChI=1S/C20H30N2O3/c1-15(2)25-19-14-22(13-18(19)23)20(24)17-8-6-16(7-9-17)12-21-10-4-3-5-11-21/h6-9,15,18-19,23H,3-5,10-14H2,1-2H3/t18-,19-/m0/s1
InChIKeyRBBOUCLULVKUBS-OALUTQOASA-N
XLogP2.28
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone with MolForge

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Related Compounds

(3-hydroxyazetidin-1-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 74236555
piperazin-1-yl-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 39284007
2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate
CID 18710312
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 50963617
azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 60646026
[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 90653096
1-(oxolan-3-yl)ethyl 4-(piperidin-1-ylmethyl)benzoate
CID 119033025
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393978
N-(3-methylbutan-2-yl)-4-(piperidin-1-ylmethyl)benzamide
CID 133249904
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 167833927
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone (CID 72923369) is [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone is CC(C)O[C@H]1CN(C(=O)c2ccc(CN3CCCCC3)cc2)C[C@@H]1O.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone?
The InChIKey is RBBOUCLULVKUBS-OALUTQOASA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15(2)25-19-14-22(13-18(19)23)20(24)17-8-6-16(7-9-17)12-21-10-4-3-5-11-21/h6-9,15,18-19,23H,3-5,10-14H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone?
[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone has a molecular weight of 346.47 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 72923369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).