(3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

C20H32N2O2 — CID 42596036

IUPAC(3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCC[C@](O)(CNC(C)(C)C)C2=O)cc1
InChIInChI=1S/C20H32N2O2/c1-15(2)17-9-7-16(8-10-17)13-22-12-6-11-20(24,18(22)23)14-21-19(3,4)5/h7-10,15,21,24H,6,11-14H2,1-5H3/t20-/m0/s1
InChIKeyGYBBSPMYRLMFGJ-FQEVSTJZSA-N
MW332.49 g/mol
LogP3.05
Rot. Bonds5

About (3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

(3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (PubChem CID 42596036) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
PubChem CID42596036
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name(3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCC[C@](O)(CNC(C)(C)C)C2=O)cc1
InChIInChI=1S/C20H32N2O2/c1-15(2)17-9-7-16(8-10-17)13-22-12-6-11-20(24,18(22)23)14-21-19(3,4)5/h7-10,15,21,24H,6,11-14H2,1-5H3/t20-/m0/s1
InChIKeyGYBBSPMYRLMFGJ-FQEVSTJZSA-N
XLogP3.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56753939
(3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95216214
(3R)-3-hydroxy-3-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95205822
(3R)-3-hydroxy-3-[(propan-2-ylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 42595055
N-tert-butyl-2-[[3-hydroxy-2-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methylamino]acetamide
CID 56746288
3-hydroxy-3-[[2-(methylamino)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56759993
(3S)-3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95217002
3-[(cyclohexylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56743137
2-[[(3S)-3-hydroxy-2-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methylamino]-N-methylacetamide
CID 95225883
(3S)-3-[(furan-3-ylmethylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95215168
(3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95200235
3-[[(3R)-3-hydroxy-2-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methylamino]propanamide
CID 95394237

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The IUPAC name of (3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (CID 42596036) is (3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The canonical SMILES for (3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is CC(C)c1ccc(CN2CCC[C@](O)(CNC(C)(C)C)C2=O)cc1.
What is the InChIKey of (3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The InChIKey is GYBBSPMYRLMFGJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-15(2)17-9-7-16(8-10-17)13-22-12-6-11-20(24,18(22)23)14-21-19(3,4)5/h7-10,15,21,24H,6,11-14H2,1-5H3/t20-/m0/s1.
What are the key properties of (3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
(3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one has a molecular weight of 332.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 42596036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).