(3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

C20H32N2O4 — CID 95216214

IUPAC(3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCC[C@](O)(CNC(C)(CO)CO)C2=O)cc1
InChIInChI=1S/C20H32N2O4/c1-15(2)17-7-5-16(6-8-17)11-22-10-4-9-20(26,18(22)25)12-21-19(3,13-23)14-24/h5-8,15,21,23-24,26H,4,9-14H2,1-3H3/t20-/m0/s1
InChIKeyZOVQSBHYHJGWQB-FQEVSTJZSA-N
MW364.49 g/mol
LogP1.00
Rot. Bonds8

About (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

(3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (PubChem CID 95216214) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
PubChem CID95216214
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name(3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCC[C@](O)(CNC(C)(CO)CO)C2=O)cc1
InChIInChI=1S/C20H32N2O4/c1-15(2)17-7-5-16(6-8-17)11-22-10-4-9-20(26,18(22)25)12-21-19(3,13-23)14-24/h5-8,15,21,23-24,26H,4,9-14H2,1-3H3/t20-/m0/s1
InChIKeyZOVQSBHYHJGWQB-FQEVSTJZSA-N
XLogP1.00
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The IUPAC name of (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (CID 95216214) is (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The canonical SMILES for (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is CC(C)c1ccc(CN2CCC[C@](O)(CNC(C)(CO)CO)C2=O)cc1.
What is the InChIKey of (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The InChIKey is ZOVQSBHYHJGWQB-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-15(2)17-7-5-16(6-8-17)11-22-10-4-9-20(26,18(22)25)12-21-19(3,13-23)14-24/h5-8,15,21,23-24,26H,4,9-14H2,1-3H3/t20-/m0/s1.
What are the key properties of (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
(3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one has a molecular weight of 364.49 g/mol, XLogP of 1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 95216214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).