(3S)-3-hydroxy-3-[[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one

C20H30N2O3 — CID 95228907

IUPAC(3S)-3-hydroxy-3-[[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one
SMILESCN(CC1(CO)CC1)C[C@@]1(O)CCCN(CCc2ccccc2)C1=O
InChIInChI=1S/C20H30N2O3/c1-21(14-19(16-23)10-11-19)15-20(25)9-5-12-22(18(20)24)13-8-17-6-3-2-4-7-17/h2-4,6-7,23,25H,5,8-16H2,1H3/t20-/m0/s1
InChIKeyAJJFCEIITGAQTH-FQEVSTJZSA-N
MW346.47 g/mol
LogP1.29
Rot. Bonds8

About (3S)-3-hydroxy-3-[[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one

(3S)-3-hydroxy-3-[[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one (PubChem CID 95228907) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one
PubChem CID95228907
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(3S)-3-hydroxy-3-[[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one
SMILESCN(CC1(CO)CC1)C[C@@]1(O)CCCN(CCc2ccccc2)C1=O
InChIInChI=1S/C20H30N2O3/c1-21(14-19(16-23)10-11-19)15-20(25)9-5-12-22(18(20)24)13-8-17-6-3-2-4-7-17/h2-4,6-7,23,25H,5,8-16H2,1H3/t20-/m0/s1
InChIKeyAJJFCEIITGAQTH-FQEVSTJZSA-N
XLogP1.29
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-hydroxy-3-[[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one with MolForge

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Related Compounds

(3S)-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-phenylethyl)piperidin-2-one
CID 95227431
3-hydroxy-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-1-(2-phenylethyl)piperidin-2-one
CID 45174681
(3S)-3-[[(2-aminopyrimidin-5-yl)methyl-methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
CID 95207502
(3S)-3-hydroxy-3-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]-1-(2-phenylethyl)piperidin-2-one
CID 95211593
3-hydroxy-3-[[methyl(thiophen-2-ylmethyl)amino]methyl]-1-(3-phenylpropyl)piperidin-2-one
CID 56746683
3-[[benzyl(methyl)amino]methyl]-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one
CID 56741681
(3S)-3-[[benzyl(methyl)amino]methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
CID 42595185
3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-(2-phenylethyl)piperidin-2-one
CID 56701415
(3S)-3-hydroxy-3-[(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-one
CID 95210457
3-[(cyclopentylamino)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
CID 45220478
3-hydroxy-1-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylethylamino)methyl]piperidin-2-one
CID 56711538
(3S)-3-hydroxy-3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one
CID 95221812

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one (CID 95228907) is (3S)-3-hydroxy-3-[[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one is CN(CC1(CO)CC1)C[C@@]1(O)CCCN(CCc2ccccc2)C1=O.
What is the InChIKey of (3S)-3-hydroxy-3-[[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one?
The InChIKey is AJJFCEIITGAQTH-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-21(14-19(16-23)10-11-19)15-20(25)9-5-12-22(18(20)24)13-8-17-6-3-2-4-7-17/h2-4,6-7,23,25H,5,8-16H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one?
(3S)-3-hydroxy-3-[[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one has a molecular weight of 346.47 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one is sourced from PubChem (CID 95228907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).