tert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate

C17H21BrFNO4 — CID 142342188

IUPACtert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate
SMILESCC1OC[C@@](NC(=O)OC(C)(C)C)(c2cc(Br)ccc2F)[C@@H]1C=O
InChIInChI=1S/C17H21BrFNO4/c1-10-13(8-21)17(9-23-10,20-15(22)24-16(2,3)4)12-7-11(18)5-6-14(12)19/h5-8,10,13H,9H2,1-4H3,(H,20,22)/t10?,13-,17-/m1/s1
InChIKeyBDPGWDDAWSTCMP-USEQNBQGSA-N
MW402.26 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate

tert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate (PubChem CID 142342188) has the molecular formula C17H21BrFNO4 and a molecular weight of 402.26 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate
PubChem CID142342188
Molecular FormulaC17H21BrFNO4
Molecular Weight402.26 g/mol
Exact Mass401.06
IUPAC Nametert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate
SMILESCC1OC[C@@](NC(=O)OC(C)(C)C)(c2cc(Br)ccc2F)[C@@H]1C=O
InChIInChI=1S/C17H21BrFNO4/c1-10-13(8-21)17(9-23-10,20-15(22)24-16(2,3)4)12-7-11(18)5-6-14(12)19/h5-8,10,13H,9H2,1-4H3,(H,20,22)/t10?,13-,17-/m1/s1
InChIKeyBDPGWDDAWSTCMP-USEQNBQGSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-3-(2-fluorophenyl)-4-formyloxolan-3-yl]carbamate
CID 89095567
tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
CID 146414586
N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide
CID 121372447
tert-butyl N-[3-(2-fluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]carbamate
CID 123503742
tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 135137348
tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
CID 135139372
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamate
CID 118672491
N-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide
CID 134460222
tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
CID 77467008
tert-butyl N-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(4-fluorophenyl)-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl]carbamate
CID 121372458
tert-butyl N-[1-(3-bromo-4-fluorophenyl)cyclobutyl]carbamate
CID 129056408

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate (CID 142342188) is tert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate is CC1OC[C@@](NC(=O)OC(C)(C)C)(c2cc(Br)ccc2F)[C@@H]1C=O.
What is the InChIKey of tert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate?
The InChIKey is BDPGWDDAWSTCMP-USEQNBQGSA-N. The full InChI is InChI=1S/C17H21BrFNO4/c1-10-13(8-21)17(9-23-10,20-15(22)24-16(2,3)4)12-7-11(18)5-6-14(12)19/h5-8,10,13H,9H2,1-4H3,(H,20,22)/t10?,13-,17-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate?
tert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate has a molecular weight of 402.26 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-3-(5-bromo-2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]carbamate is sourced from PubChem (CID 142342188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).