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

C42H49BrN2O6 — CID 159790499

IUPAC2-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
SMILESCC(C)C(Br)C(=O)N1[C@@H](C(=O)c2cccc3ccccc23)COC1(C)C.CC(C)[C@H]1C(=O)N2C(COC2(C)C)[C@]1(O)c1cccc2ccccc12
InChIInChI=1S/C21H24BrNO3.C21H25NO3/c1-13(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;1-13(2)18-19(23)22-17(12-25-20(22,3)4)21(18,24)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13,17-18H,12H2,1-4H3;5-11,13,17-18,24H,12H2,1-4H3/t17-,18?;17?,18-,21+/m10/s1
InChIKeyNIMLMWYABULALE-QIXYSARCSA-N
MW757.77 g/mol
LogP7.68
Rot. Bonds6

About 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

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 (PubChem CID 159790499) has the molecular formula C42H49BrN2O6 and a molecular weight of 757.77 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;(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.

Molecular Properties

Compound Name2-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
PubChem CID159790499
Molecular FormulaC42H49BrN2O6
Molecular Weight757.77 g/mol
Exact Mass756.28
IUPAC Name2-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
SMILESCC(C)C(Br)C(=O)N1[C@@H](C(=O)c2cccc3ccccc23)COC1(C)C.CC(C)[C@H]1C(=O)N2C(COC2(C)C)[C@]1(O)c1cccc2ccccc12
InChIInChI=1S/C21H24BrNO3.C21H25NO3/c1-13(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;1-13(2)18-19(23)22-17(12-25-20(22,3)4)21(18,24)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13,17-18H,12H2,1-4H3;5-11,13,17-18,24H,12H2,1-4H3/t17-,18?;17?,18-,21+/m10/s1
InChIKeyNIMLMWYABULALE-QIXYSARCSA-N
XLogP7.68
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.77
LogP ≤ 57.68
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;(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 with MolForge

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Related Compounds

(6R,7R)-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-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 157890375
(6S,7S)-7-fluoro-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(6R,7R)-7-hydroxy-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 158565275
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

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;(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?
The IUPAC name of 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) is 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.
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;(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?
The canonical SMILES for 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 is CC(C)C(Br)C(=O)N1[C@@H](C(=O)c2cccc3ccccc23)COC1(C)C.CC(C)[C@H]1C(=O)N2C(COC2(C)C)[C@]1(O)c1cccc2ccccc12.
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;(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?
The InChIKey is NIMLMWYABULALE-QIXYSARCSA-N. The full InChI is InChI=1S/C21H24BrNO3.C21H25NO3/c1-13(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;1-13(2)18-19(23)22-17(12-25-20(22,3)4)21(18,24)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13,17-18H,12H2,1-4H3;5-11,13,17-18,24H,12H2,1-4H3/t17-,18?;17?,18-,21+/m10/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;(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?
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 has a molecular weight of 757.77 g/mol, XLogP of 7.68, 6 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;(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 is sourced from PubChem (CID 159790499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).