(5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate

C27H43FN2O4 — CID 156741418

IUPAC(5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate
SMILESCCCCC1(CCC)C[C@H](CCN2CCN(c3ccc(F)cc3)[C@H](C)C2)OC1=O.COC(C)=O
InChIInChI=1S/C24H37FN2O2.C3H6O2/c1-4-6-13-24(12-5-2)17-22(29-23(24)28)11-14-26-15-16-27(19(3)18-26)21-9-7-20(25)8-10-21;1-3(4)5-2/h7-10,19,22H,4-6,11-18H2,1-3H3;1-2H3/t19-,22+,24?;/m1./s1
InChIKeyVODJCVYARUTSTP-RGYQLAOLSA-N
MW478.65 g/mol
LogP5.20
Rot. Bonds9

About (5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate

(5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate (PubChem CID 156741418) has the molecular formula C27H43FN2O4 and a molecular weight of 478.65 g/mol. Its IUPAC name is (5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate.

Molecular Properties

Compound Name(5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate
PubChem CID156741418
Molecular FormulaC27H43FN2O4
Molecular Weight478.65 g/mol
Exact Mass478.32
IUPAC Name(5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate
SMILESCCCCC1(CCC)C[C@H](CCN2CCN(c3ccc(F)cc3)[C@H](C)C2)OC1=O.COC(C)=O
InChIInChI=1S/C24H37FN2O2.C3H6O2/c1-4-6-13-24(12-5-2)17-22(29-23(24)28)11-14-26-15-16-27(19(3)18-26)21-9-7-20(25)8-10-21;1-3(4)5-2/h7-10,19,22H,4-6,11-18H2,1-3H3;1-2H3/t19-,22+,24?;/m1./s1
InChIKeyVODJCVYARUTSTP-RGYQLAOLSA-N
XLogP5.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.65
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327864
(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one
CID 156741393
acetylene;(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;ethyl formate;1-(methylamino)propan-2-one
CID 156741489
(5R)-3,3-diethyl-5-[2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327841
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
(5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one
CID 140837520
(4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid
CID 156741452
methyl N-[2-[(3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]carbamate
CID 167327755
(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
N-[1-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopropyl]acetamide
CID 167327855
(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)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 167327773

Frequently Asked Questions

What is the IUPAC name of (5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate?
The IUPAC name of (5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate (CID 156741418) is (5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate.
What is the SMILES notation for (5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate?
The canonical SMILES for (5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate is CCCCC1(CCC)C[C@H](CCN2CCN(c3ccc(F)cc3)[C@H](C)C2)OC1=O.COC(C)=O.
What is the InChIKey of (5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate?
The InChIKey is VODJCVYARUTSTP-RGYQLAOLSA-N. The full InChI is InChI=1S/C24H37FN2O2.C3H6O2/c1-4-6-13-24(12-5-2)17-22(29-23(24)28)11-14-26-15-16-27(19(3)18-26)21-9-7-20(25)8-10-21;1-3(4)5-2/h7-10,19,22H,4-6,11-18H2,1-3H3;1-2H3/t19-,22+,24?;/m1./s1.
What are the key properties of (5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate?
(5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate has a molecular weight of 478.65 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate is sourced from PubChem (CID 156741418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).