N-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide

C33H31BrFNO4 — CID 134460222

IUPACN-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide
SMILESCC(=O)N[C@@]1(c2cc(Br)ccc2F)CO[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1CO
InChIInChI=1S/C33H31BrFNO4/c1-23(38)36-32(28-19-27(34)17-18-30(28)35)22-39-31(29(32)20-37)21-40-33(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-19,29,31,37H,20-22H2,1H3,(H,36,38)/t29-,31-,32-/m1/s1
InChIKeyRDIBNJGZROJQHG-AFEGNUHBSA-N
MW604.52 g/mol
LogP5.94
Rot. Bonds9

About N-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide

N-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide (PubChem CID 134460222) has the molecular formula C33H31BrFNO4 and a molecular weight of 604.52 g/mol. Its IUPAC name is N-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide
PubChem CID134460222
Molecular FormulaC33H31BrFNO4
Molecular Weight604.52 g/mol
Exact Mass603.14
IUPAC NameN-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide
SMILESCC(=O)N[C@@]1(c2cc(Br)ccc2F)CO[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1CO
InChIInChI=1S/C33H31BrFNO4/c1-23(38)36-32(28-19-27(34)17-18-30(28)35)22-39-31(29(32)20-37)21-40-33(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-19,29,31,37H,20-22H2,1H3,(H,36,38)/t29-,31-,32-/m1/s1
InChIKeyRDIBNJGZROJQHG-AFEGNUHBSA-N
XLogP5.94
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.52
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide
CID 121372447
[(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-[[(3Z,5Z)-1-cyclohexa-1,3-dien-1-yl-1-phenylhepta-3,5-dienoxy]methyl]oxolan-3-yl]methanol
CID 139364832
tert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate
CID 142342188
[(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethylsulfonyl)oxolan-3-yl]methyl imidazole-1-carboxylate
CID 135126226
N-[1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide
CID 76831232
[4-amino-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methanol
CID 142379078
tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
CID 146414586
benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate
CID 146414629
[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171123435
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
[4-amino-4-(2-fluorophenyl)-2-(methoxymethyl)oxolan-3-yl]methanol
CID 67477691
1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 142766516

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide?
The IUPAC name of N-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide (CID 134460222) is N-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide is CC(=O)N[C@@]1(c2cc(Br)ccc2F)CO[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1CO.
What is the InChIKey of N-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide?
The InChIKey is RDIBNJGZROJQHG-AFEGNUHBSA-N. The full InChI is InChI=1S/C33H31BrFNO4/c1-23(38)36-32(28-19-27(34)17-18-30(28)35)22-39-31(29(32)20-37)21-40-33(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-19,29,31,37H,20-22H2,1H3,(H,36,38)/t29-,31-,32-/m1/s1.
What are the key properties of N-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide?
N-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide has a molecular weight of 604.52 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide is sourced from PubChem (CID 134460222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).