(3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol

C15H22ClNO3 — CID 56883325

IUPAC(3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCc1ccc(OCCN2CC[C@H](CO)[C@@H](O)C2)c(Cl)c1
InChIInChI=1S/C15H22ClNO3/c1-11-2-3-15(13(16)8-11)20-7-6-17-5-4-12(10-18)14(19)9-17/h2-3,8,12,14,18-19H,4-7,9-10H2,1H3/t12-,14+/m1/s1
InChIKeyBWMMEHFVZJHDFW-OCCSQVGLSA-N
MW299.80 g/mol
LogP1.70
Rot. Bonds5

About (3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol

(3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 56883325) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is (3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol
PubChem CID56883325
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name(3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCc1ccc(OCCN2CC[C@H](CO)[C@@H](O)C2)c(Cl)c1
InChIInChI=1S/C15H22ClNO3/c1-11-2-3-15(13(16)8-11)20-7-6-17-5-4-12(10-18)14(19)9-17/h2-3,8,12,14,18-19H,4-7,9-10H2,1H3/t12-,14+/m1/s1
InChIKeyBWMMEHFVZJHDFW-OCCSQVGLSA-N
XLogP1.70
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol (CID 56883325) is (3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol is Cc1ccc(OCCN2CC[C@H](CO)[C@@H](O)C2)c(Cl)c1.
What is the InChIKey of (3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is BWMMEHFVZJHDFW-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-11-2-3-15(13(16)8-11)20-7-6-17-5-4-12(10-18)14(19)9-17/h2-3,8,12,14,18-19H,4-7,9-10H2,1H3/t12-,14+/m1/s1.
What are the key properties of (3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol?
(3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 299.80 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(2-chloro-4-methylphenoxy)ethyl]-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 56883325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).