(3R,4S)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-ol

C16H27NOS — CID 133116834

IUPAC(3R,4S)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-ol
SMILESCc1ccsc1CN1CC[C@](C)(O)[C@H](CC(C)C)C1
InChIInChI=1S/C16H27NOS/c1-12(2)9-14-10-17(7-6-16(14,4)18)11-15-13(3)5-8-19-15/h5,8,12,14,18H,6-7,9-11H2,1-4H3/t14-,16+/m1/s1
InChIKeyYRDPHQSQASGSKU-ZBFHGGJFSA-N
MW281.46 g/mol
LogP3.68
Rot. Bonds4

About (3R,4S)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-ol

(3R,4S)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-ol (PubChem CID 133116834) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is (3R,4S)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-ol
PubChem CID133116834
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name(3R,4S)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-ol
SMILESCc1ccsc1CN1CC[C@](C)(O)[C@H](CC(C)C)C1
InChIInChI=1S/C16H27NOS/c1-12(2)9-14-10-17(7-6-16(14,4)18)11-15-13(3)5-8-19-15/h5,8,12,14,18H,6-7,9-11H2,1-4H3/t14-,16+/m1/s1
InChIKeyYRDPHQSQASGSKU-ZBFHGGJFSA-N
XLogP3.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-ol?
The IUPAC name of (3R,4S)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-ol (CID 133116834) is (3R,4S)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-ol.
What is the SMILES notation for (3R,4S)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-ol?
The canonical SMILES for (3R,4S)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-ol is Cc1ccsc1CN1CC[C@](C)(O)[C@H](CC(C)C)C1.
What is the InChIKey of (3R,4S)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-ol?
The InChIKey is YRDPHQSQASGSKU-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H27NOS/c1-12(2)9-14-10-17(7-6-16(14,4)18)11-15-13(3)5-8-19-15/h5,8,12,14,18H,6-7,9-11H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of (3R,4S)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-ol?
(3R,4S)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-ol has a molecular weight of 281.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-methyl-3-(2-methylpropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 133116834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).