(2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one

C28H36N2O4 — CID 125010579

IUPAC(2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCOCC2)C1)c1ccccc1
InChIInChI=1S/C28H36N2O4/c1-2-25(23-10-5-3-6-11-23)27(32)30-15-9-14-28(21-30,22-34-24-12-7-4-8-13-24)20-26(31)29-16-18-33-19-17-29/h3-8,10-13,25H,2,9,14-22H2,1H3/t25-,28+/m1/s1
InChIKeyVKIZJKOIYUOMMO-NAKRPHOHSA-N
MW464.61 g/mol
LogP4.12
Rot. Bonds8

About (2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one

(2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one (PubChem CID 125010579) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
PubChem CID125010579
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name(2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCOCC2)C1)c1ccccc1
InChIInChI=1S/C28H36N2O4/c1-2-25(23-10-5-3-6-11-23)27(32)30-15-9-14-28(21-30,22-34-24-12-7-4-8-13-24)20-26(31)29-16-18-33-19-17-29/h3-8,10-13,25H,2,9,14-22H2,1H3/t25-,28+/m1/s1
InChIKeyVKIZJKOIYUOMMO-NAKRPHOHSA-N
XLogP4.12
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one with MolForge

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Related Compounds

(2R)-1-[(3R)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 125010577
(2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 124966274
(2R)-1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 125015134
3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 125010904
2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 155990434
(2R)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 124962429
2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124982974
2-[(3R)-1-benzoyl-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124946304
2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110081704
3-methyl-1-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 124945844
1-morpholin-4-yl-2-[3-(phenoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]ethanone
CID 110081692
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one (CID 125010579) is (2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one is CC[C@@H](C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCOCC2)C1)c1ccccc1.
What is the InChIKey of (2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one?
The InChIKey is VKIZJKOIYUOMMO-NAKRPHOHSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-2-25(23-10-5-3-6-11-23)27(32)30-15-9-14-28(21-30,22-34-24-12-7-4-8-13-24)20-26(31)29-16-18-33-19-17-29/h3-8,10-13,25H,2,9,14-22H2,1H3/t25-,28+/m1/s1.
What are the key properties of (2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one?
(2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one has a molecular weight of 464.61 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 125010579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).