(2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone

C14H18ClNO3 — CID 155492853

IUPAC(2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCc1ccc(Cl)c(C(=O)N2CC[C@H](CO)[C@@H](O)C2)c1
InChIInChI=1S/C14H18ClNO3/c1-9-2-3-12(15)11(6-9)14(19)16-5-4-10(8-17)13(18)7-16/h2-3,6,10,13,17-18H,4-5,7-8H2,1H3/t10-,13+/m1/s1
InChIKeyIQJVJDHFXVPDEZ-MFKMUULPSA-N
MW283.75 g/mol
LogP1.46
Rot. Bonds2

About (2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone

(2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 155492853) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID155492853
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name(2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCc1ccc(Cl)c(C(=O)N2CC[C@H](CO)[C@@H](O)C2)c1
InChIInChI=1S/C14H18ClNO3/c1-9-2-3-12(15)11(6-9)14(19)16-5-4-10(8-17)13(18)7-16/h2-3,6,10,13,17-18H,4-5,7-8H2,1H3/t10-,13+/m1/s1
InChIKeyIQJVJDHFXVPDEZ-MFKMUULPSA-N
XLogP1.46
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 134700123
(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 56885604
(2,5-dimethylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291160
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 133119917
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-[(4-methylphenoxy)methyl]furan-3-yl]methanone
CID 56918960
(4-amino-3-ethylpiperidin-1-yl)-(2-chloro-4-methylphenyl)methanone
CID 106862298
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2,5,7-trimethylquinolin-4-yl)methanone
CID 56896209
(2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112623690
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 155492081
(2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 72893594
(3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 63398431

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (CID 155492853) is (2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is Cc1ccc(Cl)c(C(=O)N2CC[C@H](CO)[C@@H](O)C2)c1.
What is the InChIKey of (2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is IQJVJDHFXVPDEZ-MFKMUULPSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-9-2-3-12(15)11(6-9)14(19)16-5-4-10(8-17)13(18)7-16/h2-3,6,10,13,17-18H,4-5,7-8H2,1H3/t10-,13+/m1/s1.
What are the key properties of (2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
(2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 283.75 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 155492853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).