(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

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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).