(5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one

C21H32N2O3 — CID 140837520

IUPAC(5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)C[C@@H](CCN2CCN(c3ccc(OC)cc3)CC2)OC1=O
InChIInChI=1S/C21H32N2O3/c1-4-21(5-2)16-19(26-20(21)24)10-11-22-12-14-23(15-13-22)17-6-8-18(25-3)9-7-17/h6-9,19H,4-5,10-16H2,1-3H3/t19-/m1/s1
InChIKeyJMYGCHWBFHGQBT-LJQANCHMSA-N
MW360.50 g/mol
LogP3.33
Rot. Bonds7

About (5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one

(5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one (PubChem CID 140837520) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is (5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one
PubChem CID140837520
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name(5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)C[C@@H](CCN2CCN(c3ccc(OC)cc3)CC2)OC1=O
InChIInChI=1S/C21H32N2O3/c1-4-21(5-2)16-19(26-20(21)24)10-11-22-12-14-23(15-13-22)17-6-8-18(25-3)9-7-17/h6-9,19H,4-5,10-16H2,1-3H3/t19-/m1/s1
InChIKeyJMYGCHWBFHGQBT-LJQANCHMSA-N
XLogP3.33
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one
CID 140837645
3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one
CID 162368702
(5S)-3,3-diethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-one
CID 140837611
3,3-diethyl-5-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]oxolan-2-one;dihydrochloride
CID 118659715
(5R)-3,3-diethyl-5-[2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327841
3,3-diethyl-5-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one
CID 122688805
(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one
CID 156741393
3,3-diethyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]oxolan-2-one;formic acid
CID 118659688
3,3-diethyl-5-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one
CID 135337909
4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile
CID 135337873
(5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327864
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846

Frequently Asked Questions

What is the IUPAC name of (5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one?
The IUPAC name of (5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one (CID 140837520) is (5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one.
What is the SMILES notation for (5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one?
The canonical SMILES for (5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one is CCC1(CC)C[C@@H](CCN2CCN(c3ccc(OC)cc3)CC2)OC1=O.
What is the InChIKey of (5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one?
The InChIKey is JMYGCHWBFHGQBT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-4-21(5-2)16-19(26-20(21)24)10-11-22-12-14-23(15-13-22)17-6-8-18(25-3)9-7-17/h6-9,19H,4-5,10-16H2,1-3H3/t19-/m1/s1.
What are the key properties of (5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one?
(5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one has a molecular weight of 360.50 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 140837520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).