propan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate

C17H25FN2O2 — CID 156538836

IUPACpropan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate
SMILESCC(C)OC(=O)C(c1ccc(F)cc1)N1C[C@H](C)NC[C@H]1C
InChIInChI=1S/C17H25FN2O2/c1-11(2)22-17(21)16(14-5-7-15(18)8-6-14)20-10-12(3)19-9-13(20)4/h5-8,11-13,16,19H,9-10H2,1-4H3/t12-,13+,16?/m0/s1
InChIKeyURRRLCUEIPDWCQ-FTLRAWMYSA-N
MW308.40 g/mol
LogP2.50
Rot. Bonds4

About propan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate

propan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate (PubChem CID 156538836) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is propan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate
PubChem CID156538836
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Namepropan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate
SMILESCC(C)OC(=O)C(c1ccc(F)cc1)N1C[C@H](C)NC[C@H]1C
InChIInChI=1S/C17H25FN2O2/c1-11(2)22-17(21)16(14-5-7-15(18)8-6-14)20-10-12(3)19-9-13(20)4/h5-8,11-13,16,19H,9-10H2,1-4H3/t12-,13+,16?/m0/s1
InChIKeyURRRLCUEIPDWCQ-FTLRAWMYSA-N
XLogP2.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-difluoroethyl)-2-(2,5-dimethylpiperazin-1-yl)-2-(4-fluorophenyl)acetamide
CID 163974810
1-[1-(4-ethoxyphenyl)ethyl]-2,5-dimethylpiperazine
CID 64979677
2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]propanoic acid
CID 146529570
2,5-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 64978991
(2R,5S)-1-[(2-bromophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine
CID 146529572
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazine
CID 64979578
(3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine
CID 96801118
1-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpiperazine
CID 64979644
(2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 170433724
1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383647
N,N-diethyl-2-(4-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetamide
CID 83978117
(2,5-dimethylpiperazin-1-yl)-(5-fluoro-2-pyridinyl)methanone
CID 104639289

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate?
The IUPAC name of propan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate (CID 156538836) is propan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate.
What is the SMILES notation for propan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate?
The canonical SMILES for propan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate is CC(C)OC(=O)C(c1ccc(F)cc1)N1C[C@H](C)NC[C@H]1C.
What is the InChIKey of propan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate?
The InChIKey is URRRLCUEIPDWCQ-FTLRAWMYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-11(2)22-17(21)16(14-5-7-15(18)8-6-14)20-10-12(3)19-9-13(20)4/h5-8,11-13,16,19H,9-10H2,1-4H3/t12-,13+,16?/m0/s1.
What are the key properties of propan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate?
propan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate has a molecular weight of 308.40 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 156538836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).