benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate

C22H23F2N3O5 — CID 91599707

IUPACbenzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2c(F)cc(N3C[C@H](CO)OC3=O)cc2F)CC1
InChIInChI=1S/C22H23F2N3O5/c23-18-10-16(27-12-17(13-28)32-22(27)30)11-19(24)20(18)25-6-8-26(9-7-25)21(29)31-14-15-4-2-1-3-5-15/h1-5,10-11,17,28H,6-9,12-14H2/t17-/m1/s1
InChIKeyVDGQIEFBYUZYQS-QGZVFWFLSA-N
MW447.44 g/mol
LogP2.74
Rot. Bonds5

About benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate

benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate (PubChem CID 91599707) has the molecular formula C22H23F2N3O5 and a molecular weight of 447.44 g/mol. Its IUPAC name is benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
PubChem CID91599707
Molecular FormulaC22H23F2N3O5
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Namebenzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2c(F)cc(N3C[C@H](CO)OC3=O)cc2F)CC1
InChIInChI=1S/C22H23F2N3O5/c23-18-10-16(27-12-17(13-28)32-22(27)30)11-19(24)20(18)25-6-8-26(9-7-25)21(29)31-14-15-4-2-1-3-5-15/h1-5,10-11,17,28H,6-9,12-14H2/t17-/m1/s1
InChIKeyVDGQIEFBYUZYQS-QGZVFWFLSA-N
XLogP2.74
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[3-fluoro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 90829570
benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 67054838
benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 10143894
benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate
CID 164518048
benzyl 4-[2-fluoro-4-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 76738945
benzyl 3-[4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-methylazetidine-1-carboxylate
CID 22625694
(5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 59531581
benzyl 4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperidine-1-carboxylate
CID 54088345
(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126495986
(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 59953051
(5R)-3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 101167179
3-[3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanamide
CID 91512763

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate (CID 91599707) is benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2c(F)cc(N3C[C@H](CO)OC3=O)cc2F)CC1.
What is the InChIKey of benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is VDGQIEFBYUZYQS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23F2N3O5/c23-18-10-16(27-12-17(13-28)32-22(27)30)11-19(24)20(18)25-6-8-26(9-7-25)21(29)31-14-15-4-2-1-3-5-15/h1-5,10-11,17,28H,6-9,12-14H2/t17-/m1/s1.
What are the key properties of benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?
benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 447.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 91599707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).