3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one

C21H25NO4 — CID 170504892

IUPAC3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
SMILESCC[C@H]1COCCN1C(=O)c1c(C)cc(CCc2ccccc2)oc1=O
InChIInChI=1S/C21H25NO4/c1-3-17-14-25-12-11-22(17)20(23)19-15(2)13-18(26-21(19)24)10-9-16-7-5-4-6-8-16/h4-8,13,17H,3,9-12,14H2,1-2H3/t17-/m0/s1
InChIKeyVCYDBQCCTKRNMD-KRWDZBQOSA-N
MW355.43 g/mol
LogP2.98
Rot. Bonds5

About 3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one

3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one (PubChem CID 170504892) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one.

Molecular Properties

Compound Name3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
PubChem CID170504892
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
SMILESCC[C@H]1COCCN1C(=O)c1c(C)cc(CCc2ccccc2)oc1=O
InChIInChI=1S/C21H25NO4/c1-3-17-14-25-12-11-22(17)20(23)19-15(2)13-18(26-21(19)24)10-9-16-7-5-4-6-8-16/h4-8,13,17H,3,9-12,14H2,1-2H3/t17-/m0/s1
InChIKeyVCYDBQCCTKRNMD-KRWDZBQOSA-N
XLogP2.98
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-ethylmorpholine-4-carbonyl)-3,6-dimethylbenzoic acid
CID 103428878
4-methyl-3-(3-morpholin-4-ylazetidine-1-carbonyl)-6-(3-phenylpropyl)pyran-2-one
CID 170502457
3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170513030
4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one
CID 170507907
4-methyl-6-(3-phenylpropyl)-3-(pyrrolidine-1-carbonyl)pyran-2-one
CID 170512947
3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170507731
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170505989
4-hydroxy-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 170509540
(1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 170502843
4-methyl-2-oxo-N-(oxolan-2-ylmethyl)-6-(2-phenylethyl)pyran-3-carboxamide
CID 169412806
3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
CID 170503144
3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one
CID 171908503

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one?
The IUPAC name of 3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one (CID 170504892) is 3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one.
What is the SMILES notation for 3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one?
The canonical SMILES for 3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one is CC[C@H]1COCCN1C(=O)c1c(C)cc(CCc2ccccc2)oc1=O.
What is the InChIKey of 3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one?
The InChIKey is VCYDBQCCTKRNMD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-17-14-25-12-11-22(17)20(23)19-15(2)13-18(26-21(19)24)10-9-16-7-5-4-6-8-16/h4-8,13,17H,3,9-12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one?
3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one has a molecular weight of 355.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one is sourced from PubChem (CID 170504892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).