(3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate

C43H68Br2F2N2O9Si2 — CID 161418884

IUPAC(3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate
SMILESCCC(=O)O[C@@H](C)/C=C\CO[Si](C)(C)C(C)(C)C.COc1c(Br)ccc(F)c1CNO.Cc1c(Br)ccc(F)c1CN1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2[C@H](C)OC(=O)[C@H]21
InChIInChI=1S/C21H31BrFNO4Si.C14H28O3Si.C8H9BrFNO2/c1-12-14(16(23)9-8-15(12)22)10-24-19-18(13(2)27-20(19)25)17(28-24)11-26-29(6,7)21(3,4)5;1-8-13(15)17-12(2)10-9-11-16-18(6,7)14(3,4)5;1-13-8-5(4-11-12)7(10)3-2-6(8)9/h8-9,13,17-19H,10-11H2,1-7H3;9-10,12H,8,11H2,1-7H3;2-3,11-12H,4H2,1H3/b;10-9-;/t13-,17-,18+,19-;12-;/m00./s1
InChIKeyVWLMUIMAZFCHJS-JORHQKMDSA-N
MW1011.00 g/mol
LogP10.95
Rot. Bonds14

About (3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate

(3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate (PubChem CID 161418884) has the molecular formula C43H68Br2F2N2O9Si2 and a molecular weight of 1011.00 g/mol. Its IUPAC name is (3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate.

Molecular Properties

Compound Name(3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate
PubChem CID161418884
Molecular FormulaC43H68Br2F2N2O9Si2
Molecular Weight1011.00 g/mol
Exact Mass1008.28
IUPAC Name(3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate
SMILESCCC(=O)O[C@@H](C)/C=C\CO[Si](C)(C)C(C)(C)C.COc1c(Br)ccc(F)c1CNO.Cc1c(Br)ccc(F)c1CN1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2[C@H](C)OC(=O)[C@H]21
InChIInChI=1S/C21H31BrFNO4Si.C14H28O3Si.C8H9BrFNO2/c1-12-14(16(23)9-8-15(12)22)10-24-19-18(13(2)27-20(19)25)17(28-24)11-26-29(6,7)21(3,4)5;1-8-13(15)17-12(2)10-9-11-16-18(6,7)14(3,4)5;1-13-8-5(4-11-12)7(10)3-2-6(8)9/h8-9,13,17-19H,10-11H2,1-7H3;9-10,12H,8,11H2,1-7H3;2-3,11-12H,4H2,1H3/b;10-9-;/t13-,17-,18+,19-;12-;/m00./s1
InChIKeyVWLMUIMAZFCHJS-JORHQKMDSA-N
XLogP10.95
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.00
LogP ≤ 510.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate with MolForge

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Related Compounds

(3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 59724578
(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 143634869
(3R,3aR,4S,6aS)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 58419653
[(3R,3aR,4S,6aS)-1-[(3-bromo-6-chloro-2-methoxyphenyl)methyl]-4-methyl-6-methylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methoxy-tert-butyl-dimethylsilane
CID 90155523
(3R,3aR,4S,6aS)-1-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-oxopropan-1-imine oxide;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol
CID 158067851
(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide
CID 159493199
4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid
CID 58597817
(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 160747694
N-[(3,6-difluoro-2-methoxyphenyl)methyl]hydroxylamine
CID 117281310
methyl 2-(3-bromo-6-fluoro-2-methylphenyl)acetate
CID 131455080
2-(3-bromo-6-fluoro-2-methoxyphenyl)propanoic acid
CID 83904485
[(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate
CID 101079538

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate?
The IUPAC name of (3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate (CID 161418884) is (3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate.
What is the SMILES notation for (3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate?
The canonical SMILES for (3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate is CCC(=O)O[C@@H](C)/C=C\CO[Si](C)(C)C(C)(C)C.COc1c(Br)ccc(F)c1CNO.Cc1c(Br)ccc(F)c1CN1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2[C@H](C)OC(=O)[C@H]21.
What is the InChIKey of (3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate?
The InChIKey is VWLMUIMAZFCHJS-JORHQKMDSA-N. The full InChI is InChI=1S/C21H31BrFNO4Si.C14H28O3Si.C8H9BrFNO2/c1-12-14(16(23)9-8-15(12)22)10-24-19-18(13(2)27-20(19)25)17(28-24)11-26-29(6,7)21(3,4)5;1-8-13(15)17-12(2)10-9-11-16-18(6,7)14(3,4)5;1-13-8-5(4-11-12)7(10)3-2-6(8)9/h8-9,13,17-19H,10-11H2,1-7H3;9-10,12H,8,11H2,1-7H3;2-3,11-12H,4H2,1H3/b;10-9-;/t13-,17-,18+,19-;12-;/m00./s1.
What are the key properties of (3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate?
(3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate has a molecular weight of 1011.00 g/mol, XLogP of 10.95, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate is sourced from PubChem (CID 161418884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).