1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol

C19H31NO4S — CID 164906220

IUPAC1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol
SMILESCC(C)CC1CCCCN1CC(O)COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H31NO4S/c1-15(2)12-16-6-4-5-11-20(16)13-17(21)14-24-18-7-9-19(10-8-18)25(3,22)23/h7-10,15-17,21H,4-6,11-14H2,1-3H3
InChIKeyBTDBTDWHDUZIQR-UHFFFAOYSA-N
MW369.53 g/mol
LogP2.73
Rot. Bonds8

About 1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol

1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol (PubChem CID 164906220) has the molecular formula C19H31NO4S and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol
PubChem CID164906220
Molecular FormulaC19H31NO4S
Molecular Weight369.53 g/mol
Exact Mass369.20
IUPAC Name1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol
SMILESCC(C)CC1CCCCN1CC(O)COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H31NO4S/c1-15(2)12-16-6-4-5-11-20(16)13-17(21)14-24-18-7-9-19(10-8-18)25(3,22)23/h7-10,15-17,21H,4-6,11-14H2,1-3H3
InChIKeyBTDBTDWHDUZIQR-UHFFFAOYSA-N
XLogP2.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenoxy)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-2-ol chloride
CID 21236718
1-(4-chlorophenoxy)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-2-ol;hydrochloride
CID 44782330
1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 110877404
1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol
CID 110921385
1-(4-bromophenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol
CID 110921512
1-(2-methylpiperidin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 574512
1-(4-methylphenoxy)-3-[2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-2-ol
CID 111114259
(2S)-1-(4-bromophenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 1308324
(2S)-1-[(2R)-2-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 51423161
(2S)-1-[(2S)-2-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 51423190
[(2R)-2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]azaniumylideneazanide
CID 140847451
(2S)-1-ethoxy-2-[(4-methylsulfonylphenoxy)methyl]piperidine
CID 170943532

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol?
The IUPAC name of 1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol (CID 164906220) is 1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol?
The canonical SMILES for 1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol is CC(C)CC1CCCCN1CC(O)COc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol?
The InChIKey is BTDBTDWHDUZIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4S/c1-15(2)12-16-6-4-5-11-20(16)13-17(21)14-24-18-7-9-19(10-8-18)25(3,22)23/h7-10,15-17,21H,4-6,11-14H2,1-3H3.
What are the key properties of 1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol?
1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol has a molecular weight of 369.53 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)piperidin-1-yl]-3-(4-methylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 164906220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).