(3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one

C20H30N2O3 — CID 95291879

IUPAC(3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](N(C)CC2CCN(C[C@H](O)c3ccccc3)CC2)C(=O)O1
InChIInChI=1S/C20H30N2O3/c1-15-12-18(20(24)25-15)21(2)13-16-8-10-22(11-9-16)14-19(23)17-6-4-3-5-7-17/h3-7,15-16,18-19,23H,8-14H2,1-2H3/t15-,18+,19+/m1/s1
InChIKeyDMRGWEPRNNEMLT-MNEFBYGVSA-N
MW346.47 g/mol
LogP2.07
Rot. Bonds6

About (3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one

(3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one (PubChem CID 95291879) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one
PubChem CID95291879
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](N(C)CC2CCN(C[C@H](O)c3ccccc3)CC2)C(=O)O1
InChIInChI=1S/C20H30N2O3/c1-15-12-18(20(24)25-15)21(2)13-16-8-10-22(11-9-16)14-19(23)17-6-4-3-5-7-17/h3-7,15-16,18-19,23H,8-14H2,1-2H3/t15-,18+,19+/m1/s1
InChIKeyDMRGWEPRNNEMLT-MNEFBYGVSA-N
XLogP2.07
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one with MolForge

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Related Compounds

2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-1-phenylethanol
CID 110898679
2-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]-N-methyl-N-(1-phenylethyl)acetamide
CID 86895161
1-phenyl-2-(4-propylpiperidin-1-yl)ethanol
CID 62206996
2-[4-(aminomethyl)piperidin-1-yl]-1-phenylethanol
CID 54592604
(1S)-2-[4-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]piperidin-1-yl]-1-phenylethanol
CID 95289588
(1S)-2-[4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]piperidin-1-yl]-1-phenylethanol
CID 95292947
(2R)-N-[[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 99820905
3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid
CID 122029023
N-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl]-N,1,2-trimethylpyrrole-3-carboxamide
CID 126805110
2-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-1-phenylethanol
CID 111635011
3-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-phenylpropan-1-ol
CID 62612776
2-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]acetonitrile
CID 145394980

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one (CID 95291879) is (3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one is C[C@@H]1C[C@H](N(C)CC2CCN(C[C@H](O)c3ccccc3)CC2)C(=O)O1.
What is the InChIKey of (3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one?
The InChIKey is DMRGWEPRNNEMLT-MNEFBYGVSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15-12-18(20(24)25-15)21(2)13-16-8-10-22(11-9-16)14-19(23)17-6-4-3-5-7-17/h3-7,15-16,18-19,23H,8-14H2,1-2H3/t15-,18+,19+/m1/s1.
What are the key properties of (3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one?
(3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one has a molecular weight of 346.47 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one is sourced from PubChem (CID 95291879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).