[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(2-methylphenyl)methanone

C18H26N2O3 — CID 26394591

IUPAC[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CC[C@@H](N2CCC(O)CC2)[C@H](O)C1
InChIInChI=1S/C18H26N2O3/c1-13-4-2-3-5-15(13)18(23)20-11-8-16(17(22)12-20)19-9-6-14(21)7-10-19/h2-5,14,16-17,21-22H,6-12H2,1H3/t16-,17-/m1/s1
InChIKeyWGWIWOISGYZIEQ-IAGOWNOFSA-N
MW318.42 g/mol
LogP1.03
Rot. Bonds2

About [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(2-methylphenyl)methanone

[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(2-methylphenyl)methanone (PubChem CID 26394591) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(2-methylphenyl)methanone
PubChem CID26394591
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CC[C@@H](N2CCC(O)CC2)[C@H](O)C1
InChIInChI=1S/C18H26N2O3/c1-13-4-2-3-5-15(13)18(23)20-11-8-16(17(22)12-20)19-9-6-14(21)7-10-19/h2-5,14,16-17,21-22H,6-12H2,1H3/t16-,17-/m1/s1
InChIKeyWGWIWOISGYZIEQ-IAGOWNOFSA-N
XLogP1.03
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(2-methylphenyl)methanone (CID 26394591) is [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CC[C@@H](N2CCC(O)CC2)[C@H](O)C1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(2-methylphenyl)methanone?
The InChIKey is WGWIWOISGYZIEQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13-4-2-3-5-15(13)18(23)20-11-8-16(17(22)12-20)19-9-6-14(21)7-10-19/h2-5,14,16-17,21-22H,6-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(2-methylphenyl)methanone?
[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(2-methylphenyl)methanone has a molecular weight of 318.42 g/mol, XLogP of 1.03, 2 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-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 26394591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).