(3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol

C16H24ClNO3 — CID 100895072

IUPAC(3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol
SMILESCc1ccc(Cl)c(OC[C@H](O)CN2CC[C@H](C)[C@@H](O)C2)c1
InChIInChI=1S/C16H24ClNO3/c1-11-3-4-14(17)16(7-11)21-10-13(19)8-18-6-5-12(2)15(20)9-18/h3-4,7,12-13,15,19-20H,5-6,8-10H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyKOMVZBMAGYHRJW-GUTXKFCHSA-N
MW313.82 g/mol
LogP2.09
Rot. Bonds5

About (3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol

(3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol (PubChem CID 100895072) has the molecular formula C16H24ClNO3 and a molecular weight of 313.82 g/mol. Its IUPAC name is (3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol
PubChem CID100895072
Molecular FormulaC16H24ClNO3
Molecular Weight313.82 g/mol
Exact Mass313.14
IUPAC Name(3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol
SMILESCc1ccc(Cl)c(OC[C@H](O)CN2CC[C@H](C)[C@@H](O)C2)c1
InChIInChI=1S/C16H24ClNO3/c1-11-3-4-14(17)16(7-11)21-10-13(19)8-18-6-5-12(2)15(20)9-18/h3-4,7,12-13,15,19-20H,5-6,8-10H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyKOMVZBMAGYHRJW-GUTXKFCHSA-N
XLogP2.09
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.82
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol with MolForge

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Related Compounds

(3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
CID 111123240
1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-N-methylpiperidine-3-carboxamide
CID 75521225
1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
CID 75504368
1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-6-methylpiperidine-3-carboxamide
CID 75504369
1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol chloride
CID 21237426
1-(2-chlorophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 18823227
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
(2S)-1-(2,4-dichlorophenoxy)-3-[(3R)-3-methylpiperidin-1-yl]propan-2-ol
CID 6560044
(3R)-1-[2-hydroxy-3-(2-methylphenoxy)propyl]pyrrolidin-3-ol
CID 111101940
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
(3R)-1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-3-ol
CID 100835791
1-[2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-4-ol
CID 110877353

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol?
The IUPAC name of (3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol (CID 100895072) is (3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol?
The canonical SMILES for (3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol is Cc1ccc(Cl)c(OC[C@H](O)CN2CC[C@H](C)[C@@H](O)C2)c1.
What is the InChIKey of (3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol?
The InChIKey is KOMVZBMAGYHRJW-GUTXKFCHSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-11-3-4-14(17)16(7-11)21-10-13(19)8-18-6-5-12(2)15(20)9-18/h3-4,7,12-13,15,19-20H,5-6,8-10H2,1-2H3/t12-,13+,15-/m0/s1.
What are the key properties of (3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol?
(3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol has a molecular weight of 313.82 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol is sourced from PubChem (CID 100895072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).