methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate

C24H27FN2O4 — CID 87920681

IUPACmethyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCN2C[C@H](C)N(Cc3ccc(F)cc3)C(=C=O)[C@H]2C)cc1
InChIInChI=1S/C24H27FN2O4/c1-17-13-26(16-31-22-10-6-19(7-11-22)12-24(29)30-3)18(2)23(15-28)27(17)14-20-4-8-21(25)9-5-20/h4-11,17-18H,12-14,16H2,1-3H3/t17-,18+/m0/s1
InChIKeyJQJVTRCLKJIYFF-ZWKOTPCHSA-N
MW426.49 g/mol
LogP3.19
Rot. Bonds7

About methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate

methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate (PubChem CID 87920681) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate
PubChem CID87920681
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Namemethyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCN2C[C@H](C)N(Cc3ccc(F)cc3)C(=C=O)[C@H]2C)cc1
InChIInChI=1S/C24H27FN2O4/c1-17-13-26(16-31-22-10-6-19(7-11-22)12-24(29)30-3)18(2)23(15-28)27(17)14-20-4-8-21(25)9-5-20/h4-11,17-18H,12-14,16H2,1-3H3/t17-,18+/m0/s1
InChIKeyJQJVTRCLKJIYFF-ZWKOTPCHSA-N
XLogP3.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate (CID 87920681) is methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate is COC(=O)Cc1ccc(OCN2C[C@H](C)N(Cc3ccc(F)cc3)C(=C=O)[C@H]2C)cc1.
What is the InChIKey of methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate?
The InChIKey is JQJVTRCLKJIYFF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-17-13-26(16-31-22-10-6-19(7-11-22)12-24(29)30-3)18(2)23(15-28)27(17)14-20-4-8-21(25)9-5-20/h4-11,17-18H,12-14,16H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate?
methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate has a molecular weight of 426.49 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 87920681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).