tert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate

C28H29FN4O7 — CID 90749626

IUPACtert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H]1CN(c2ccc(-c3ccc(C4=CC(CO)ON4)cc3)c(F)c2)C(=O)O1)c1ccon1
InChIInChI=1S/C28H29FN4O7/c1-28(2,3)39-27(36)33(25-10-11-37-31-25)15-21-14-32(26(35)38-21)19-8-9-22(23(29)12-19)17-4-6-18(7-5-17)24-13-20(16-34)40-30-24/h4-13,20-21,30,34H,14-16H2,1-3H3/t20?,21-/m1/s1
InChIKeyKIWLUZMPPKSAFB-BPGUCPLFSA-N
MW552.56 g/mol
LogP4.48
Rot. Bonds7

About tert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate

tert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate (PubChem CID 90749626) has the molecular formula C28H29FN4O7 and a molecular weight of 552.56 g/mol. Its IUPAC name is tert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate
PubChem CID90749626
Molecular FormulaC28H29FN4O7
Molecular Weight552.56 g/mol
Exact Mass552.20
IUPAC Nametert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H]1CN(c2ccc(-c3ccc(C4=CC(CO)ON4)cc3)c(F)c2)C(=O)O1)c1ccon1
InChIInChI=1S/C28H29FN4O7/c1-28(2,3)39-27(36)33(25-10-11-37-31-25)15-21-14-32(26(35)38-21)19-8-9-22(23(29)12-19)17-4-6-18(7-5-17)24-13-20(16-34)40-30-24/h4-13,20-21,30,34H,14-16H2,1-3H3/t20?,21-/m1/s1
InChIKeyKIWLUZMPPKSAFB-BPGUCPLFSA-N
XLogP4.48
TPSA126.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2,5-thiadiazol-3-yl)carbamate
CID 86605224
tert-butyl 2-[[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]acetate
CID 91452849
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
1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
CID 135351769
2,2,2-trichloroethyl N-[[(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate
CID 20725696
tert-butyl N-[[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate
CID 58721932
N-[[(5S)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 139995298
tert-butyl N-[2-[[3-[4-(4-carbamoylphenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxoethyl]carbamate;ethane
CID 145300081
tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 152801322
tert-butyl N-[[(5R)-3-[4-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2,5-thiadiazol-3-yl)carbamate
CID 54183720
4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzamide
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CID 68938305

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate?
The IUPAC name of tert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate (CID 90749626) is tert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate?
The canonical SMILES for tert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate is CC(C)(C)OC(=O)N(C[C@H]1CN(c2ccc(-c3ccc(C4=CC(CO)ON4)cc3)c(F)c2)C(=O)O1)c1ccon1.
What is the InChIKey of tert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate?
The InChIKey is KIWLUZMPPKSAFB-BPGUCPLFSA-N. The full InChI is InChI=1S/C28H29FN4O7/c1-28(2,3)39-27(36)33(25-10-11-37-31-25)15-21-14-32(26(35)38-21)19-8-9-22(23(29)12-19)17-4-6-18(7-5-17)24-13-20(16-34)40-30-24/h4-13,20-21,30,34H,14-16H2,1-3H3/t20?,21-/m1/s1.
What are the key properties of tert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate?
tert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate has a molecular weight of 552.56 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate is sourced from PubChem (CID 90749626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).