2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one

C42H50Br2N2O6 — CID 161242100

IUPAC2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1[C@@H](C(=O)c2cccc3ccccc23)COC1(C)C.CC(C)C(Br)C(=O)N1[C@@H](C(O)c2cccc3ccccc23)COC1(C)C
InChIInChI=1S/C21H26BrNO3.C21H24BrNO3/c2*1-13(2)18(22)20(25)23-17(12-26-21(23,3)4)19(24)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13,17-19,24H,12H2,1-4H3;5-11,13,17-18H,12H2,1-4H3/t17-,18?,19?;17-,18?/m11/s1
InChIKeyVADMKRLUZVREDU-MUIPDVRHSA-N
MW838.68 g/mol
LogP8.66
Rot. Bonds8

About 2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one

2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one (PubChem CID 161242100) has the molecular formula C42H50Br2N2O6 and a molecular weight of 838.68 g/mol. Its IUPAC name is 2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one
PubChem CID161242100
Molecular FormulaC42H50Br2N2O6
Molecular Weight838.68 g/mol
Exact Mass836.20
IUPAC Name2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1[C@@H](C(=O)c2cccc3ccccc23)COC1(C)C.CC(C)C(Br)C(=O)N1[C@@H](C(O)c2cccc3ccccc23)COC1(C)C
InChIInChI=1S/C21H26BrNO3.C21H24BrNO3/c2*1-13(2)18(22)20(25)23-17(12-26-21(23,3)4)19(24)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13,17-19,24H,12H2,1-4H3;5-11,13,17-18H,12H2,1-4H3/t17-,18?,19?;17-,18?/m11/s1
InChIKeyVADMKRLUZVREDU-MUIPDVRHSA-N
XLogP8.66
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.68
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;(6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 159790499
2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;3-(2-bromo-3-methylbutanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbaldehyde
CID 161820852

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one?
The IUPAC name of 2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one (CID 161242100) is 2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one is CC(C)C(Br)C(=O)N1[C@@H](C(=O)c2cccc3ccccc23)COC1(C)C.CC(C)C(Br)C(=O)N1[C@@H](C(O)c2cccc3ccccc23)COC1(C)C.
What is the InChIKey of 2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one?
The InChIKey is VADMKRLUZVREDU-MUIPDVRHSA-N. The full InChI is InChI=1S/C21H26BrNO3.C21H24BrNO3/c2*1-13(2)18(22)20(25)23-17(12-26-21(23,3)4)19(24)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13,17-19,24H,12H2,1-4H3;5-11,13,17-18H,12H2,1-4H3/t17-,18?,19?;17-,18?/m11/s1.
What are the key properties of 2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one?
2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one has a molecular weight of 838.68 g/mol, XLogP of 8.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(4R)-2,2-dimethyl-4-(naphthalene-1-carbonyl)-1,3-oxazolidin-3-yl]-3-methylbutan-1-one;2-bromo-1-[(4R)-4-[hydroxy(naphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-3-methylbutan-1-one is sourced from PubChem (CID 161242100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).