tert-butyl 5-[[(5R)-3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-imino-4-methyl-5-oxopentanoate

C21H28FN3O5 — CID 175264066

IUPACtert-butyl 5-[[(5R)-3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-imino-4-methyl-5-oxopentanoate
SMILES[H]/N=C(/CC(C)C(=O)NC[C@@H]1CN(c2ccc(C)c(F)c2)C(=O)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28FN3O5/c1-12-6-7-14(9-16(12)22)25-11-15(29-20(25)28)10-24-18(26)13(2)8-17(23)19(27)30-21(3,4)5/h6-7,9,13,15,23H,8,10-11H2,1-5H3,(H,24,26)/b23-17-/t13?,15-/m1/s1
InChIKeyDEXJGDINLZIYAQ-FERWOKOCSA-N
MW421.47 g/mol
LogP2.96
Rot. Bonds7

About tert-butyl 5-[[(5R)-3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-imino-4-methyl-5-oxopentanoate

tert-butyl 5-[[(5R)-3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-imino-4-methyl-5-oxopentanoate (PubChem CID 175264066) has the molecular formula C21H28FN3O5 and a molecular weight of 421.47 g/mol. Its IUPAC name is tert-butyl 5-[[(5R)-3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-imino-4-methyl-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-[[(5R)-3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-imino-4-methyl-5-oxopentanoate
PubChem CID175264066
Molecular FormulaC21H28FN3O5
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Nametert-butyl 5-[[(5R)-3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-imino-4-methyl-5-oxopentanoate
SMILES[H]/N=C(/CC(C)C(=O)NC[C@@H]1CN(c2ccc(C)c(F)c2)C(=O)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28FN3O5/c1-12-6-7-14(9-16(12)22)25-11-15(29-20(25)28)10-24-18(26)13(2)8-17(23)19(27)30-21(3,4)5/h6-7,9,13,15,23H,8,10-11H2,1-5H3,(H,24,26)/b23-17-/t13?,15-/m1/s1
InChIKeyDEXJGDINLZIYAQ-FERWOKOCSA-N
XLogP2.96
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 67539880
tert-butyl N-[[(5S)-3-[4-[4-[(5S)-5-[(dimethylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 10053177
tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 71133108
tert-butyl N-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]carbamate
CID 139949494
tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde
CID 91500548
tert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate
CID 10142665
tert-butyl N-[2-[[3-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxoethyl]carbamate
CID 174280642
tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 20771012
N-[[3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanethioamide
CID 22140937
tert-butyl N-[[3-[3-fluoro-4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 72519228
2,2-difluoro-N-[[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59488886
2,2-difluoro-N-[[3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66884287

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(5R)-3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-imino-4-methyl-5-oxopentanoate?
The IUPAC name of tert-butyl 5-[[(5R)-3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-imino-4-methyl-5-oxopentanoate (CID 175264066) is tert-butyl 5-[[(5R)-3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-imino-4-methyl-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-[[(5R)-3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-imino-4-methyl-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-[[(5R)-3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-imino-4-methyl-5-oxopentanoate is [H]/N=C(/CC(C)C(=O)NC[C@@H]1CN(c2ccc(C)c(F)c2)C(=O)O1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[[(5R)-3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-imino-4-methyl-5-oxopentanoate?
The InChIKey is DEXJGDINLZIYAQ-FERWOKOCSA-N. The full InChI is InChI=1S/C21H28FN3O5/c1-12-6-7-14(9-16(12)22)25-11-15(29-20(25)28)10-24-18(26)13(2)8-17(23)19(27)30-21(3,4)5/h6-7,9,13,15,23H,8,10-11H2,1-5H3,(H,24,26)/b23-17-/t13?,15-/m1/s1.
What are the key properties of tert-butyl 5-[[(5R)-3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-imino-4-methyl-5-oxopentanoate?
tert-butyl 5-[[(5R)-3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-imino-4-methyl-5-oxopentanoate has a molecular weight of 421.47 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(5R)-3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-imino-4-methyl-5-oxopentanoate is sourced from PubChem (CID 175264066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).