1-(bromomethyl)-4-fluorobenzene;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;tert-butyl 2-(3-oxo-1,2-oxazolidin-4-yl)acetate

C32H41BrF2N2O8 — CID 159779002

IUPAC1-(bromomethyl)-4-fluorobenzene;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;tert-butyl 2-(3-oxo-1,2-oxazolidin-4-yl)acetate
SMILESCC(C)(C)OC(=O)CC1CONC1=O.CC(C)(C)OC(=O)C[C@@H]1CON(Cc2ccc(F)cc2)C1=O.Fc1ccc(CBr)cc1
InChIInChI=1S/C16H20FNO4.C9H15NO4.C7H6BrF/c1-16(2,3)22-14(19)8-12-10-21-18(15(12)20)9-11-4-6-13(17)7-5-11;1-9(2,3)14-7(11)4-6-5-13-10-8(6)12;8-5-6-1-3-7(9)4-2-6/h4-7,12H,8-10H2,1-3H3;6H,4-5H2,1-3H3,(H,10,12);1-4H,5H2/t12-;;/m1../s1
InChIKeyNHCQOOGAZXHDOG-CURYUGHLSA-N
MW699.59 g/mol
LogP5.56
Rot. Bonds7

About 1-(bromomethyl)-4-fluorobenzene;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;tert-butyl 2-(3-oxo-1,2-oxazolidin-4-yl)acetate

1-(bromomethyl)-4-fluorobenzene;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;tert-butyl 2-(3-oxo-1,2-oxazolidin-4-yl)acetate (PubChem CID 159779002) has the molecular formula C32H41BrF2N2O8 and a molecular weight of 699.59 g/mol. Its IUPAC name is 1-(bromomethyl)-4-fluorobenzene;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;tert-butyl 2-(3-oxo-1,2-oxazolidin-4-yl)acetate.

Molecular Properties

Compound Name1-(bromomethyl)-4-fluorobenzene;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;tert-butyl 2-(3-oxo-1,2-oxazolidin-4-yl)acetate
PubChem CID159779002
Molecular FormulaC32H41BrF2N2O8
Molecular Weight699.59 g/mol
Exact Mass698.20
IUPAC Name1-(bromomethyl)-4-fluorobenzene;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;tert-butyl 2-(3-oxo-1,2-oxazolidin-4-yl)acetate
SMILESCC(C)(C)OC(=O)CC1CONC1=O.CC(C)(C)OC(=O)C[C@@H]1CON(Cc2ccc(F)cc2)C1=O.Fc1ccc(CBr)cc1
InChIInChI=1S/C16H20FNO4.C9H15NO4.C7H6BrF/c1-16(2,3)22-14(19)8-12-10-21-18(15(12)20)9-11-4-6-13(17)7-5-11;1-9(2,3)14-7(11)4-6-5-13-10-8(6)12;8-5-6-1-3-7(9)4-2-6/h4-7,12H,8-10H2,1-3H3;6H,4-5H2,1-3H3,(H,10,12);1-4H,5H2/t12-;;/m1../s1
InChIKeyNHCQOOGAZXHDOG-CURYUGHLSA-N
XLogP5.56
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-4-fluorobenzene;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;tert-butyl 2-(3-oxo-1,2-oxazolidin-4-yl)acetate with MolForge

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Related Compounds

(4R)-4-amino-2-[(4-fluorophenyl)methyl]-1,2-oxazolidin-3-one;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;hydrochloride
CID 158836532
tert-butyl 2-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 147034000
tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate
CID 58550089
(2S)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440471
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2761972
tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate
CID 46344020
5-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171338377
1-(bromomethyl)-4-fluorobenzene;2,2-difluoropropane
CID 160651614
(4R)-2-[(4-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperidin-1-yl]-1,2-oxazolidin-3-one
CID 129031169
tert-butyl 2-[4-(2,4-difluorophenyl)-6-oxopiperidin-3-yl]acetate
CID 160558280
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-fluorobenzene;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;tert-butyl 2-(3-oxo-1,2-oxazolidin-4-yl)acetate?
The IUPAC name of 1-(bromomethyl)-4-fluorobenzene;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;tert-butyl 2-(3-oxo-1,2-oxazolidin-4-yl)acetate (CID 159779002) is 1-(bromomethyl)-4-fluorobenzene;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;tert-butyl 2-(3-oxo-1,2-oxazolidin-4-yl)acetate.
What is the SMILES notation for 1-(bromomethyl)-4-fluorobenzene;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;tert-butyl 2-(3-oxo-1,2-oxazolidin-4-yl)acetate?
The canonical SMILES for 1-(bromomethyl)-4-fluorobenzene;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;tert-butyl 2-(3-oxo-1,2-oxazolidin-4-yl)acetate is CC(C)(C)OC(=O)CC1CONC1=O.CC(C)(C)OC(=O)C[C@@H]1CON(Cc2ccc(F)cc2)C1=O.Fc1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-fluorobenzene;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;tert-butyl 2-(3-oxo-1,2-oxazolidin-4-yl)acetate?
The InChIKey is NHCQOOGAZXHDOG-CURYUGHLSA-N. The full InChI is InChI=1S/C16H20FNO4.C9H15NO4.C7H6BrF/c1-16(2,3)22-14(19)8-12-10-21-18(15(12)20)9-11-4-6-13(17)7-5-11;1-9(2,3)14-7(11)4-6-5-13-10-8(6)12;8-5-6-1-3-7(9)4-2-6/h4-7,12H,8-10H2,1-3H3;6H,4-5H2,1-3H3,(H,10,12);1-4H,5H2/t12-;;/m1../s1.
What are the key properties of 1-(bromomethyl)-4-fluorobenzene;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;tert-butyl 2-(3-oxo-1,2-oxazolidin-4-yl)acetate?
1-(bromomethyl)-4-fluorobenzene;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;tert-butyl 2-(3-oxo-1,2-oxazolidin-4-yl)acetate has a molecular weight of 699.59 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-fluorobenzene;tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate;tert-butyl 2-(3-oxo-1,2-oxazolidin-4-yl)acetate is sourced from PubChem (CID 159779002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).