(3S)-3-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-1-phenylpiperidin-2-one

C20H30N2O2 — CID 124856267

IUPAC(3S)-3-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-1-phenylpiperidin-2-one
SMILESCC(C)(C)[C@@H]1CCN([C@H]2CCCN(c3ccccc3)C2=O)C[C@@H]1O
InChIInChI=1S/C20H30N2O2/c1-20(2,3)16-11-13-21(14-18(16)23)17-10-7-12-22(19(17)24)15-8-5-4-6-9-15/h4-6,8-9,16-18,23H,7,10-14H2,1-3H3/t16-,17+,18+/m1/s1
InChIKeyHVLJXVKSKYVXSS-SQNIBIBYSA-N
MW330.47 g/mol
LogP2.91
Rot. Bonds2

About (3S)-3-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-1-phenylpiperidin-2-one

(3S)-3-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-1-phenylpiperidin-2-one (PubChem CID 124856267) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (3S)-3-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-1-phenylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-1-phenylpiperidin-2-one
PubChem CID124856267
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(3S)-3-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-1-phenylpiperidin-2-one
SMILESCC(C)(C)[C@@H]1CCN([C@H]2CCCN(c3ccccc3)C2=O)C[C@@H]1O
InChIInChI=1S/C20H30N2O2/c1-20(2,3)16-11-13-21(14-18(16)23)17-10-7-12-22(19(17)24)15-8-5-4-6-9-15/h4-6,8-9,16-18,23H,7,10-14H2,1-3H3/t16-,17+,18+/m1/s1
InChIKeyHVLJXVKSKYVXSS-SQNIBIBYSA-N
XLogP2.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-hydroxyphenyl)piperidin-1-yl]-1-phenylpiperidin-2-one
CID 86959079
N,N-dimethyl-2-[4-[(3R)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]acetamide
CID 97317126
N-cyclopropyl-N-methyl-2-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]acetamide
CID 97344150
3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-phenylpyrrolidin-2-one
CID 110020226
1-(3-fluorophenyl)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]piperidin-2-one
CID 110020111
2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944954
(3S)-1-phenyl-3-propan-2-ylpiperidin-2-one
CID 135182975
3-[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]-1-phenylpiperidin-2-one
CID 75473668
1-(3-fluorophenyl)-3-[4-(1-hydroxyethyl)piperidin-1-yl]piperidin-2-one
CID 111380901
(3R)-3-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1-phenylpiperidin-2-one
CID 97317129
3-tert-butyl-1-phenyl-1,4-diazepane-2,5-dione
CID 64958740
(3S)-1-phenyl-3-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrrolidin-2-one
CID 95763143

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-1-phenylpiperidin-2-one?
The IUPAC name of (3S)-3-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-1-phenylpiperidin-2-one (CID 124856267) is (3S)-3-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-1-phenylpiperidin-2-one.
What is the SMILES notation for (3S)-3-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-1-phenylpiperidin-2-one?
The canonical SMILES for (3S)-3-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-1-phenylpiperidin-2-one is CC(C)(C)[C@@H]1CCN([C@H]2CCCN(c3ccccc3)C2=O)C[C@@H]1O.
What is the InChIKey of (3S)-3-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-1-phenylpiperidin-2-one?
The InChIKey is HVLJXVKSKYVXSS-SQNIBIBYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-20(2,3)16-11-13-21(14-18(16)23)17-10-7-12-22(19(17)24)15-8-5-4-6-9-15/h4-6,8-9,16-18,23H,7,10-14H2,1-3H3/t16-,17+,18+/m1/s1.
What are the key properties of (3S)-3-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-1-phenylpiperidin-2-one?
(3S)-3-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-1-phenylpiperidin-2-one has a molecular weight of 330.47 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-1-phenylpiperidin-2-one is sourced from PubChem (CID 124856267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).