[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate

C23H29FN2O3 — CID 21021892

IUPAC[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CNC[C@H](C)N1C(=O)OCc1cc(OCCCc2ccccc2)ccc1F
InChIInChI=1S/C23H29FN2O3/c1-17-14-25-15-18(2)26(17)23(27)29-16-20-13-21(10-11-22(20)24)28-12-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,13,17-18,25H,6,9,12,14-16H2,1-2H3/t17-,18+
InChIKeyWMGDMODVSHLKBC-HDICACEKSA-N
MW400.49 g/mol
LogP4.16
Rot. Bonds7

About [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate

[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 21021892) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID21021892
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CNC[C@H](C)N1C(=O)OCc1cc(OCCCc2ccccc2)ccc1F
InChIInChI=1S/C23H29FN2O3/c1-17-14-25-15-18(2)26(17)23(27)29-16-20-13-21(10-11-22(20)24)28-12-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,13,17-18,25H,6,9,12,14-16H2,1-2H3/t17-,18+
InChIKeyWMGDMODVSHLKBC-HDICACEKSA-N
XLogP4.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 22220005
(5-ethoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 22219866
(2-fluoro-5-methoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
CID 69141668
(2,5-difluorophenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
CID 69140938
(3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
CID 69142437
[2-fluoro-5-(3-phenoxypropoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69142341
(4-chlorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 69141542
(5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69141844
benzyl 2,6-dimethyl-3-oxopiperazine-1-carboxylate
CID 54133253
benzyl (2S)-2,6-dimethyl-3-oxopiperazine-1-carboxylate
CID 57066025
[2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69141655
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate (CID 21021892) is [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CNC[C@H](C)N1C(=O)OCc1cc(OCCCc2ccccc2)ccc1F.
What is the InChIKey of [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is WMGDMODVSHLKBC-HDICACEKSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-17-14-25-15-18(2)26(17)23(27)29-16-20-13-21(10-11-22(20)24)28-12-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,13,17-18,25H,6,9,12,14-16H2,1-2H3/t17-,18+.
What are the key properties of [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate?
[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 400.49 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 21021892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).