[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone

C20H29NO4 — CID 155498461

IUPAC[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
SMILESCCC[C@]1(CO)CCN(C(=O)C2(c3ccc(OC)cc3)CC2)C[C@@H]1O
InChIInChI=1S/C20H29NO4/c1-3-8-19(14-22)11-12-21(13-17(19)23)18(24)20(9-10-20)15-4-6-16(25-2)7-5-15/h4-7,17,22-23H,3,8-14H2,1-2H3/t17-,19+/m0/s1
InChIKeyJCKUSPVSCUAUCK-PKOBYXMFSA-N
MW347.45 g/mol
LogP2.10
Rot. Bonds6

About [(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone

[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone (PubChem CID 155498461) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
PubChem CID155498461
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
SMILESCCC[C@]1(CO)CCN(C(=O)C2(c3ccc(OC)cc3)CC2)C[C@@H]1O
InChIInChI=1S/C20H29NO4/c1-3-8-19(14-22)11-12-21(13-17(19)23)18(24)20(9-10-20)15-4-6-16(25-2)7-5-15/h4-7,17,22-23H,3,8-14H2,1-2H3/t17-,19+/m0/s1
InChIKeyJCKUSPVSCUAUCK-PKOBYXMFSA-N
XLogP2.10
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone with MolForge

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Related Compounds

(3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid
CID 162628648
4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperazine-2-carboxylic acid
CID 56870037
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 56914468
(3S,4R)-4-(hydroxymethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-4-propylpiperidin-3-ol
CID 134714037
(3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid
CID 163307973
[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 95712054
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 155915724
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 113198428
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 124994936
[1-(4-methoxyphenyl)cyclopropyl]-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 91831896
(3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112624
1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119792

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone (CID 155498461) is [(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone is CCC[C@]1(CO)CCN(C(=O)C2(c3ccc(OC)cc3)CC2)C[C@@H]1O.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone?
The InChIKey is JCKUSPVSCUAUCK-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H29NO4/c1-3-8-19(14-22)11-12-21(13-17(19)23)18(24)20(9-10-20)15-4-6-16(25-2)7-5-15/h4-7,17,22-23H,3,8-14H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone?
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone has a molecular weight of 347.45 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone is sourced from PubChem (CID 155498461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).