[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate

C24H27FN4O5 — CID 90728962

IUPAC[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCN(c3ccc(N4C[C@H](CN)OC4=O)cc3F)CC2)cc1
InChIInChI=1S/C24H27FN4O5/c1-16-2-4-17(5-3-16)23(31)33-15-22(30)28-10-8-27(9-11-28)21-7-6-18(12-20(21)25)29-14-19(13-26)34-24(29)32/h2-7,12,19H,8-11,13-15,26H2,1H3/t19-/m0/s1
InChIKeyNGVJSEYGCARCHU-IBGZPJMESA-N
MW470.50 g/mol
LogP1.92
Rot. Bonds6

About [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate

[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate (PubChem CID 90728962) has the molecular formula C24H27FN4O5 and a molecular weight of 470.50 g/mol. Its IUPAC name is [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
PubChem CID90728962
Molecular FormulaC24H27FN4O5
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCN(c3ccc(N4C[C@H](CN)OC4=O)cc3F)CC2)cc1
InChIInChI=1S/C24H27FN4O5/c1-16-2-4-17(5-3-16)23(31)33-15-22(30)28-10-8-27(9-11-28)21-7-6-18(12-20(21)25)29-14-19(13-26)34-24(29)32/h2-7,12,19H,8-11,13-15,26H2,1H3/t19-/m0/s1
InChIKeyNGVJSEYGCARCHU-IBGZPJMESA-N
XLogP1.92
TPSA105.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate
CID 91290015
5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 59975096
[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate;butane-2-thione;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate
CID 158823946
[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate
CID 91602745
2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251711
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-(chloromethyl)benzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-[(dimethylamino)methyl]benzoate
CID 91225096
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(2-hydroxyacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 89072837
ethyl 1-[4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrazole-4-carboxylate
CID 143435103
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxy-3-methoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-[4-(2-hydroxy-3-methoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 91137485
[2-[4-[4-[5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 76547544
[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 57033738

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate (CID 90728962) is [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N2CCN(c3ccc(N4C[C@H](CN)OC4=O)cc3F)CC2)cc1.
What is the InChIKey of [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate?
The InChIKey is NGVJSEYGCARCHU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27FN4O5/c1-16-2-4-17(5-3-16)23(31)33-15-22(30)28-10-8-27(9-11-28)21-7-6-18(12-20(21)25)29-14-19(13-26)34-24(29)32/h2-7,12,19H,8-11,13-15,26H2,1H3/t19-/m0/s1.
What are the key properties of [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate?
[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate has a molecular weight of 470.50 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 90728962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).