(5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one

C21H31FN2O2 — CID 167327864

IUPAC(5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)C[C@H](CCN2CCN(c3ccc(F)cc3)[C@@H](C)C2)OC1=O
InChIInChI=1S/C21H31FN2O2/c1-4-21(5-2)14-19(26-20(21)25)10-11-23-12-13-24(16(3)15-23)18-8-6-17(22)7-9-18/h6-9,16,19H,4-5,10-15H2,1-3H3/t16-,19-/m0/s1
InChIKeyTXPRXCVQZXMPGM-LPHOPBHVSA-N
MW362.49 g/mol
LogP3.85
Rot. Bonds6

About (5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one

(5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one (PubChem CID 167327864) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is (5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one
PubChem CID167327864
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name(5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)C[C@H](CCN2CCN(c3ccc(F)cc3)[C@@H](C)C2)OC1=O
InChIInChI=1S/C21H31FN2O2/c1-4-21(5-2)14-19(26-20(21)25)10-11-23-12-13-24(16(3)15-23)18-8-6-17(22)7-9-18/h6-9,16,19H,4-5,10-15H2,1-3H3/t16-,19-/m0/s1
InChIKeyTXPRXCVQZXMPGM-LPHOPBHVSA-N
XLogP3.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one with MolForge

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Related Compounds

(5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate
CID 156741418
(5R)-3,3-diethyl-5-[2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327841
(5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one
CID 140837520
(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-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]oxolan-2-one;dihydrochloride
CID 118659715
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
(5S)-3,3-diethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-one
CID 140837611
(3R)-3-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-2-methyl-8-(1,2-oxazol-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 166569314
(3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 167327819
(4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid
CID 156741452
methyl (3R)-3-[2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 167327851

Frequently Asked Questions

What is the IUPAC name of (5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one?
The IUPAC name of (5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one (CID 167327864) is (5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one.
What is the SMILES notation for (5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one?
The canonical SMILES for (5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one is CCC1(CC)C[C@H](CCN2CCN(c3ccc(F)cc3)[C@@H](C)C2)OC1=O.
What is the InChIKey of (5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one?
The InChIKey is TXPRXCVQZXMPGM-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H31FN2O2/c1-4-21(5-2)14-19(26-20(21)25)10-11-23-12-13-24(16(3)15-23)18-8-6-17(22)7-9-18/h6-9,16,19H,4-5,10-15H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of (5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one?
(5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one has a molecular weight of 362.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 167327864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).