benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate

C21H24F2N2O4 — CID 70653086

IUPACbenzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cc(F)c(C[C@H](O)CO)cc2F)CC1
InChIInChI=1S/C21H24F2N2O4/c22-18-12-20(19(23)11-16(18)10-17(27)13-26)24-6-8-25(9-7-24)21(28)29-14-15-4-2-1-3-5-15/h1-5,11-12,17,26-27H,6-10,13-14H2/t17-/m0/s1
InChIKeyJRLHNVLLWPEIGJ-KRWDZBQOSA-N
MW406.43 g/mol
LogP2.32
Rot. Bonds6

About benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate

benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate (PubChem CID 70653086) has the molecular formula C21H24F2N2O4 and a molecular weight of 406.43 g/mol. Its IUPAC name is benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate
PubChem CID70653086
Molecular FormulaC21H24F2N2O4
Molecular Weight406.43 g/mol
Exact Mass406.17
IUPAC Namebenzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cc(F)c(C[C@H](O)CO)cc2F)CC1
InChIInChI=1S/C21H24F2N2O4/c22-18-12-20(19(23)11-16(18)10-17(27)13-26)24-6-8-25(9-7-24)21(28)29-14-15-4-2-1-3-5-15/h1-5,11-12,17,26-27H,6-10,13-14H2/t17-/m0/s1
InChIKeyJRLHNVLLWPEIGJ-KRWDZBQOSA-N
XLogP2.32
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate
CID 70652624
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
benzyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 166610780
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate
CID 20785559
benzyl aziridine-1-carboxylate;silane
CID 158496499
(2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol
CID 70652891
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 54399053
benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate
CID 164518048
(5R)-3-[3-fluoro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 90829570

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate (CID 70653086) is benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2cc(F)c(C[C@H](O)CO)cc2F)CC1.
What is the InChIKey of benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate?
The InChIKey is JRLHNVLLWPEIGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24F2N2O4/c22-18-12-20(19(23)11-16(18)10-17(27)13-26)24-6-8-25(9-7-24)21(28)29-14-15-4-2-1-3-5-15/h1-5,11-12,17,26-27H,6-10,13-14H2/t17-/m0/s1.
What are the key properties of benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate?
benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate has a molecular weight of 406.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 70653086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).