ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate

C21H31FN2O5 — CID 90100009

IUPACditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C([C@H](O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H31FN2O5/c1-20(2,3)28-18(26)23-11-12-24(19(27)29-21(4,5)6)16(13-23)17(25)14-7-9-15(22)10-8-14/h7-10,16-17,25H,11-13H2,1-6H3/t16?,17-/m1/s1
InChIKeyOVIAKOIAVKFBQC-ZYMOGRSISA-N
MW410.49 g/mol
LogP3.72
Rot. Bonds2

About ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate

ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate (PubChem CID 90100009) has the molecular formula C21H31FN2O5 and a molecular weight of 410.49 g/mol. Its IUPAC name is ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate
PubChem CID90100009
Molecular FormulaC21H31FN2O5
Molecular Weight410.49 g/mol
Exact Mass410.22
IUPAC Nameditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C([C@H](O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H31FN2O5/c1-20(2,3)28-18(26)23-11-12-24(19(27)29-21(4,5)6)16(13-23)17(25)14-7-9-15(22)10-8-14/h7-10,16-17,25H,11-13H2,1-6H3/t16?,17-/m1/s1
InChIKeyOVIAKOIAVKFBQC-ZYMOGRSISA-N
XLogP3.72
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate (CID 90100009) is ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C([C@H](O)c2ccc(F)cc2)C1.
What is the InChIKey of ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate?
The InChIKey is OVIAKOIAVKFBQC-ZYMOGRSISA-N. The full InChI is InChI=1S/C21H31FN2O5/c1-20(2,3)28-18(26)23-11-12-24(19(27)29-21(4,5)6)16(13-23)17(25)14-7-9-15(22)10-8-14/h7-10,16-17,25H,11-13H2,1-6H3/t16?,17-/m1/s1.
What are the key properties of ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate?
ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate has a molecular weight of 410.49 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 90100009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).