(2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one

C28H35ClN2O4 — CID 124974237

IUPAC(2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1)c1ccccc1
InChIInChI=1S/C28H35ClN2O4/c1-2-25(22-10-5-3-6-11-22)27(33)31-16-17-35-28(20-31,19-26(32)30-14-7-4-8-15-30)21-34-24-13-9-12-23(29)18-24/h3,5-6,9-13,18,25H,2,4,7-8,14-17,19-21H2,1H3/t25-,28-/m0/s1
InChIKeyKPKGNIUAPFTCIS-LSYYVWMOSA-N
MW499.05 g/mol
LogP4.91
Rot. Bonds8

About (2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one

(2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one (PubChem CID 124974237) has the molecular formula C28H35ClN2O4 and a molecular weight of 499.05 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one
PubChem CID124974237
Molecular FormulaC28H35ClN2O4
Molecular Weight499.05 g/mol
Exact Mass498.23
IUPAC Name(2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1)c1ccccc1
InChIInChI=1S/C28H35ClN2O4/c1-2-25(22-10-5-3-6-11-22)27(33)31-16-17-35-28(20-31,19-26(32)30-14-7-4-8-15-30)21-34-24-13-9-12-23(29)18-24/h3,5-6,9-13,18,25H,2,4,7-8,14-17,19-21H2,1H3/t25-,28-/m0/s1
InChIKeyKPKGNIUAPFTCIS-LSYYVWMOSA-N
XLogP4.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.05
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

1-[(2R)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-ethylbutan-1-one
CID 124975511
2-[4-benzoyl-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081344
1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]pentan-1-one
CID 110081354
2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 125008068
2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone
CID 110081335
2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081338
2-[(2R)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 125008067
2-[2-[(3-chlorophenoxy)methyl]-4-(2-methylphenyl)sulfonylmorpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081366
1-[2-[(3-chlorophenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]pentan-1-one
CID 110081323
2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124957656
2-[2-[(3-chlorophenoxy)methyl]-4-[5-(2-fluorophenyl)furan-2-carbonyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081359
2-[4-benzoyl-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 132767864

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one (CID 124974237) is (2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1)c1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one?
The InChIKey is KPKGNIUAPFTCIS-LSYYVWMOSA-N. The full InChI is InChI=1S/C28H35ClN2O4/c1-2-25(22-10-5-3-6-11-22)27(33)31-16-17-35-28(20-31,19-26(32)30-14-7-4-8-15-30)21-34-24-13-9-12-23(29)18-24/h3,5-6,9-13,18,25H,2,4,7-8,14-17,19-21H2,1H3/t25-,28-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one?
(2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one has a molecular weight of 499.05 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 124974237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).